Showing Compound Card for Dimethomorph (CDB006313)

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Record Information
Version1.0
Created at2020-07-28 20:26:45 UTC
Updated at2020-11-18 16:40:17 UTC
CannabisDB IDCDB006313
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameDimethomorph
DescriptionDimethomorph belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on Dimethomorph.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4-(3-(4-Chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propenyl)morpholineChEBI
4-(3-(4-Chlorophenyl)-3-(3,4-dimethoxyphenyl)acryloyl)morpholineMeSH
Dimethomorph, (e)-isomerMeSH
Dimethomorph, (Z)-isomerMeSH
Chemical FormulaC21H22ClNO4
Average Molecular Weight387.857
Monoisotopic Molecular Weight387.123735904
IUPAC Name3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(morpholin-4-yl)prop-2-en-1-one
Traditional Name3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(morpholin-4-yl)prop-2-en-1-one
CAS Registry Number110488-70-5
SMILES
COC1=C(OC)C=C(C=C1)C(=CC(=O)N1CCOCC1)C1=CC=C(Cl)C=C1
InChI Identifier
InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3
InChI KeyQNBTYORWCCMPQP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Cinnamic acid or derivatives
  • Dimethoxybenzene
  • O-dimethoxybenzene
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Styrene
  • Methoxybenzene
  • Alkyl aryl ether
  • Chlorobenzene
  • Halobenzene
  • Oxazinane
  • Aryl chloride
  • Aryl halide
  • Morpholine
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organohalogen compound
  • Carbonyl group
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.82ALOGPS
logP3.28ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)-0.46ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area48 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity115.03 m³·mol⁻¹ChemAxon
Polarizability40.39 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDimethomorph, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDimethomorph, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-0uxr-0419000000-c7e1c4a69a0194b01a2b2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-0uxr-0769000000-d390cb7945d65abd35952020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-03di-0000900000-31b2976005376f7b4f5e2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-03di-0000900000-bab09df6455b732a5a2d2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-0uy0-0519000000-6bd64448e96adf5b3ca42020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2019000000-9283ceaaf440c0e102412016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-5249000000-a2399f29871f023827dd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9121000000-d22e47250589cc5da0582016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-afdf123be8e4144add412016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-4029000000-6d0c3916d9181e38e4bc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000l-9042000000-ed8f57d724bac90c37192016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-91d12b1c2c95673370dd2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fe0-0059000000-ee258a14525ee8d271a12021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dr-1594000000-9236b0ad6a759b484dfe2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-4018b87b29a6ebde96722021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ri-1196000000-25e5fb9604ffa0980e892021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-7098000000-f77f6dc6413e1b68034f2021-10-12View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0251380
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID77841
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDimethomorph
METLIN IDNot Available
PubChem Compound86298
PDB IDNot Available
ChEBI ID81848
References
General ReferencesNot Available