Methyl 4-methoxycinnamate
PubChem CID: 641297
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| Compound Synonyms | Methyl 4-methoxycinnamate, 832-01-9, methyl 3-(4-methoxyphenyl)acrylate, 3901-07-3, (E)-Methyl 3-(4-methoxyphenyl)acrylate, Methyl (E)-p-methoxycinnamate, methyl (2E)-3-(4-methoxyphenyl)prop-2-enoate, 4-methoxycinnamic acid methyl ester, methyl (E)-3-(4-methoxyphenyl)prop-2-enoate, Cinnamic acid, p-methoxy-, methyl ester, 2-Propenoic acid, 3-(4-methoxyphenyl)-, methyl ester, 2-propenoic acid, 3-(4-methoxyphenyl)-, methyl ester, (2E)-, methyl trans-p-methoxycinnamate, 1F58T0S3Q7, Cinnamate, methyl p-methoxy-, 3-(4-Methoxyphenyl)-2-propenoic acid methyl ester, NSC-26461, Methyl 3-(4-methoxyphenyl)-2-propenoate, methyl p-methoxy cinnamate, Methyl(E)-p-methoxycinnamate, (E)-Methyl 4-methoxycinnamate, METHYL-4-METHOXYCINNAMATE, Methyl3-(4-methoxyphenyl)acrylate, MFCD00188501, p-methoxy methyl cinnamate, methyl(E)-4-methoxycinnamate, (E)-Methyl4-methoxycinnamate, UNII-1F58T0S3Q7, methyl trans-4-methoxycinnamate, SCHEMBL1237222, SCHEMBL1397478, trans-methyl 4-methoxycinnamate, CHEBI:86901, trans(E)-p-Methoxymethylcinnamate, NSC26461, EINECS 223-455-9, 4-Methoxycinnamic acid, methyl ester, Methyl 3-(4-methoxyphenyl)propenoate, AKOS000295948, AKOS023091012, FM67797, MS-3707, AC-12823, methyl (2E)-3-(4-methoxyphenyl)acrylate, AI3-36063, CS-0099561, NS00042500, EN300-211931, EN300-364716, methyl (E)-3-(4-methoxyphenyl)-2-propenoate, W11634, AE-641/05563005, Q27159285, 2-Propenoic acid, 3-(4-methoxyphenyl)-, methyl ester, (E)-, InChI=1/C11H12O3/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2/h3-8H,1-2H3/b8-5 |
|---|---|
| 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 | COC=O)/C=C/cccccc6))OC |
| 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 | 203.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (E)-3-(4-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Class | Cinnamic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Cinnamic acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VEZIKIAGFYZTCI-VMPITWQZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1818181818181818 |
| Logs | -3.619 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 3.324 |
| Synonyms | Methyl (e)-p-methoxycinnamate, Methyl (e)-p-methoxycinnamic acid, Methyl trans-p-methoxycinnamic acid, Azapeptide-based compound 42, 4-Methoxycinnamate methyl ester, 4-Methoxymethyl cinnamate, 4-Methoxycinnamate methyl ester, (Z)-isomer, 4-Methoxycinnamate methyl ester, (e)-isomer, Methyl 4-methoxycinnamic acid, methyl p-methoxycinnamate, methyl trans-p-methoxycinnamate, methyl-p-methoxy-cinnamate, methyl-trans-p-methoxycinnamate |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)OC, cOC |
| Compound Name | Methyl 4-methoxycinnamate |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.9811696571428565 |
| Inchi | InChI=1S/C11H12O3/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2/h3-8H,1-2H3/b8-5+ |
| Smiles | COC1=CC=C(C=C1)/C=C/C(=O)OC |
| Nring | 8.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cinnamic acid esters |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Duranta Erecta (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Gmelina Arborea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Heliotropium Ramosissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Mallotus Pallidus (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pseudotsuga Menziesii (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Pulsatilla Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all