Ethyl 3-(4-methylphenyl)prop-2-enoate
PubChem CID: 334099
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| Compound Synonyms | ethyl 3-(4-methylphenyl)prop-2-enoate, ethyl 3-(4-methylphenyl)-2-propenoate, ethyl p-methylcinnamate, ethyl 3-(4-methylphenyl)acrylate, ethyl (E)-3-(4-methylphenyl)prop-2-enoate, IMKVSWPEZCELRM-UHFFFAOYSA-N, DTXSID501288688, AKOS017265611, Ethyl-3-(4-methylphenyl)prop-2-enoate, SY122257, DB-045254, 3-(4-Methylphenyl)-2-propenoic acid ethyl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | CCOC=O)C=Ccccccc6))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Cinnamic acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 200.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 3-(4-methylphenyl)prop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H14O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | IMKVSWPEZCELRM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | ethyl-p-methyl cinnamate |
| Esol Class | Soluble |
| Functional Groups | cC=CC(=O)OC |
| Compound Name | Ethyl 3-(4-methylphenyl)prop-2-enoate |
| Exact Mass | 190.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 190.24 |
| 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 |
| Inchi | InChI=1S/C12H14O2/c1-3-14-12(13)9-8-11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3 |
| Smiles | CCOC(=O)C=CC1=CC=C(C=C1)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
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