4-Coumaric acid methyl ester
PubChem CID: 5319562
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| Compound Synonyms | Methyl 4-hydroxycinnamate, 19367-38-5, Methyl p-coumarate, methyl 3-(4-hydroxyphenyl)acrylate, 3943-97-3, Methyl p-hydroxycinnamate, 4-Hydroxycinnamic acid methyl ester, (E)-Methyl 3-(4-hydroxyphenyl)acrylate, 4-Coumaric acid methyl ester, p-Hydroxycinnamic acid methyl ester, Methyl 4-coumarate, methyl 3-(4-hydroxyphenyl)prop-2-enoate, Methyl-p-coumarate, (E)-Methyl 4-coumarate, pCAME, methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, p-Coumaric acid methyl ester, methyl coumarate, Methyl trans-p-Coumarate, Methyl Trans-P-Coumaric Acid, CHEMBL146816, 2-Propenoic acid, 3-(4-hydroxyphenyl)-, methyl ester, (2E)-, Cinnamic acid, p-hydroxy-, methyl ester, P-Hydroxy Cinnamic Acid Methyl Ester, methyl 4-hydroxy cinnamate, Methyl ester of p-Hydroxycinnamic acid, NSC 154578, Methyl (E)-3-(4-hydroxyphenyl)acrylate, 2-Propenoic acid, 3-(4-hydroxyphenyl)-, methyl ester, CHEBI:86904, 3-(4-hydroxy-phenyl)-acrylic acid methyl ester, NSC-154578, MFCD00157167, Cinnamic acid, p-hydroxy-, methyl ester (8CI), methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate, 2-Propenoic acid, 3-(4-hydroxyphenyl)-, methyl ester (9CI), EINECS 223-531-1, AI3-31901, DTXSID101315877, p-coumaric methyl ester, coumaric acid methyl ester, bmse000605, bmse010222, para-coumaric acid methyl ester, Trans methyl 4-hydroxycinnamate, Methyl trans-4-Hydroxycinnamate, JS-071C, CHEBI:194094, (E)-4-coumaric acid methyl ester, 2-Propenoic acid, 3-(4-hydroxyphenyl)-, methyl ester, (E)-, DTXCID801745760, GLXC-04356, trans-p-Coumaric Acid Methyl Ester, HY-N1434, HY-N2492, BDBM50428389, NSC154578, s3873, AKOS000295941, CCG-266412, CS-W020031, FM25438, AC-10319, AC-34620, trans-4-Hydroxycinnamic Acid Methyl Ester, methyl (2E)-3-(4-hydroxyphenyl)acrylate, CS-0022763, M2259, Methyl 3-(4-hydroxyphenyl)-2-propenoate #, NS00048694, E-3-(4-hydroxyphenyl)acrylic acid methyl ester, EN300-254894, METHYL 3-(4-HYDROXYPHENYL)-2-PROPENOATE, AG-690/03019022, E-3-(4-hydroxy-phenyl)-acrylic acid methyl ester, (E)-3-(4-hydroxy-phenyl)-acrylic acid methylester, (E)-3-(4-hydroxyphenyl)-acrylic acid methyl ester, Q63409893, Z24946550, (2E)-3-(4-Hydroxyphenyl)-2-propenoic acid methyl ester, (E)-4-Hydroxycinnamic acid methyl ester, (E)-p-Hydroxycinnamic acid methyl est er, 802-167-2, HF6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | COC=O)/C=C/cccccc6))O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 190.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P47199, n.a., Q9ULX7, O43570, Q16790, P43166, P00918, P00915, A0A0C7ACN7, P14679 |
| Iupac Name | methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT954, NPT949, NPT948, NPT955, NPT233, NPT947, NPT741 |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H10O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NITWSHWHQAQBAW-QPJJXVBHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1 |
| Logs | -1.77 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.554 |
| Synonyms | methyl p-hydroxycinnamate, methyl-p-hydroxycinnamate |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)OC, cO |
| Compound Name | 4-Coumaric acid methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 178.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 178.18 |
| 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 | -2.5120978615384613 |
| Inchi | InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+ |
| Smiles | COC(=O)/C=C/C1=CC=C(C=C1)O |
| 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) |
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