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(2E)-3-(3,4-dimethoxyphenyl)prop-2-enal

PubChem CID: 5375268

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Compound Synonyms 3,4-dimethoxy cinnamaldehyde, Methylconiferylaldehyde, 58045-88-8, 3,4-Dimethoxycinnamaldehyde, (E)-3-(3,4-dimethoxyphenyl)prop-2-enal, 4497-40-9, 2-Propenal, 3-(3,4-dimethoxyphenyl)-, (E)-3,4-Dimethoxycinnamaldehyde, (2E)-3-(3,4-dimethoxyphenyl)prop-2-enal, bmse010082, CHEBI:86548, (E)-3-(3,4-dimethoxyphenyl)acrylaldehyde, 3-(3,4-dimethoxyphenyl)prop-2-enal, 2-Propenal, 3-(3,4-dimethoxyphenyl)-, (2E)-, AC1NT9G2, Cinnamaldehyde, 3,4-dimethoxy-, trans-3,4-dimethoxycinnamaldehyde, Coniferaldehyde methyl ether, 3,4-Dimethoxybenzenepropenal, SCHEMBL563071, CHEMBL465888, KNUFNLWDGZQKKJ-ONEGZZNKSA-N, DTXSID701025105, AKOS022342873, (E)-3-(3,4-Dimethoxy-phenyl)-propenal, CS-0260531, (2E)-3-(3,4-Dimethoxyphenyl)-2-propenal #, EN300-1846839, EN300-7539373, trans-3-(3,4-dimethoxyphenyl)-2-propenaldehyde, Q27159234, 849-531-7
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 35.5
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Cinnamic acids and derivatives
Deep Smiles O=C/C=C/cccccc6)OC)))OC
Heavy Atom Count 14.0
Classyfire Class Cinnamaldehydes
Scaffold Graph Node Level C1CCCCC1
Isotope Atom Count 0.0
Molecular Complexity 201.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P47199, Q969S8
Iupac Name (E)-3-(3,4-dimethoxyphenyl)prop-2-enal
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 1.4
Gsk 4 400 Rule True
Molecular Formula C11H12O3
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key KNUFNLWDGZQKKJ-ONEGZZNKSA-N
Silicos It Class Soluble
Fcsp3 0.1818181818181818
Logs -2.47
Rotatable Bond Count 4.0
Logd 1.504
Synonyms 3,4-dimethoxycinnamaldehyde, 3­,4-dimethoxycinnamaldehyde
Esol Class Soluble
Functional Groups c/C=C/C=O, cOC
Compound Name (2E)-3-(3,4-dimethoxyphenyl)prop-2-enal
Prediction Hob Swissadme 0.0
Exact Mass 192.079
Formal Charge 0.0
Monoisotopic Mass 192.079
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 192.21
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -2.5212696571428572
Inchi InChI=1S/C11H12O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h3-8H,1-2H3/b4-3+
Smiles COC1=C(C=C(C=C1)/C=C/C=O)OC
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Phenylpropanoids (C6-C3)