Benzyl Cinnamate
PubChem CID: 5273469
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| Compound Synonyms | BENZYL CINNAMATE, 103-41-3, Cinnamein, Benzylcinnamoate, Benzyl 3-phenylpropenoate, Cinnamic acid, benzyl ester, Benzylcinnamate, benzyl (E)-3-phenylprop-2-enoate, Benzyl alcohol, cinnamic ester, FEMA No. 2142, Benzyl-3-phenylpropenoate, trans-Cinnamic acid benzyl ester, Cinnamic acid benzyl ester, Benzyl gamma-phenylacrylate, Benzyltrans Cinnamate, Benzylester kyseliny skoricove, NSC 11780, Benzyl (E)-Cinnamate, HSDB 359, Phenylmethyl 3-phenyl-2-propenoate, Benzyl alcohol, cinnamate, EINECS 203-109-3, 3-Phenyl-2-propenoic acid phenylmethyl ester, Benzyl .gamma.-phenylacrylate, Benzylester kyseliny skoricove [Czech], Benzyl 3-phenyl-2-propenoate, 3-Phenyl-2-propenoic acid benzyl ester, V67O3RO97U, benzyl trans-cinnamate, AI3-01268, benzyl (2E)-3-phenylprop-2-enoate, BENZYL CINNAMATE [MI], benzyl (2E)-3-phenylacrylate, BENZYL CINNAMATE [FCC], 2-Propenoic acid, 3-phenyl-, phenylmethyl ester, CHEMBL361197, BENZYL CINNAMATE [FHFI], BENZYL CINNAMATE [HSDB], 78277-23-3, DTXCID1021663, DTXSID3041663, BENZYL CINNAMATE, (E)-, BENZYL CINNAMATE [MART.], CHEBI:146174, BENZYL CINNAMATE [WHO-DD], NSC-11780, NSC-44403, NCGC00166124-01, MFCD00004789, 3-phenyl-2-propenoic acid, phenylmethyl ester, Benzyl alcohol cinnamic ester, 2-Propenoic acid, 3-phenyl-, phenylmethyl ester, (2E)-, BENZYL CINNAMATE (MART.), CAS-103-41-3, FEMA 2142, UNII-V67O3RO97U, Benzyl (2E)-3-phenyl-2-propenoate, benzyl (2Z)-3-phenylprop-2-enoate, Benzyl cinnamic acid, Benzyl3phenylpropenoate, Benzyl 3phenylpropenoate, Benzyl cinnamate, 99%, benzyl cinnamate (trans), Benzyl gammaphenylacrylate, Benzyl cinnamate (Standard), Benzyl cinnamate, >=98%, SCHEMBL43212, Phenylmethyl 3phenyl2propenoate, BENZYL CINNAMATE [INCI], 2-Propenoic acid, 3-phenyl-, phenylmethyl ester, (E)-, HY-N7090R, DTXSID00880905, HY-N7090, Tox21_112329, Tox21_300699, 3-Phenyl-acrylic acid, benzyl ester, BDBM50149609, s5167, STL282668, Benzyl laquo gammaRaquo-phenylacrylate, AKOS002944462, Tox21_112329_1, CCG-266864, CS-W010306, (E)-3-Phenyl-acrylic acid benzyl ester, 3Phenyl2propenoic acid phenylmethyl ester, NCGC00166124-02, NCGC00166124-03, NCGC00254607-01, trans-3-Phenyl-acrylic acid benzyl ester, AS-14650, 2Propenoic acid, 3phenyl, phenylmethyl ester, NS00007454, SBI-0654041.0001, SR-01000944730, Q9197460, SR-01000944730-1, Z19782660, 203-109-3, 884-588-1 |
|---|---|
| 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 | CC(CCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | O=C/C=C/cccccc6))))))))OCcccccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CCCCC1 |
| Classyfire Subclass | Cinnamic acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 271.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O93874, P29754, P02545, Q96KQ7, O94782, P08659 |
| Iupac Name | benzyl (E)-3-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT483 |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O2 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NGHOLYJTSCBCGC-VAWYXSNFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0625 |
| Logs | -4.479 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.587 |
| Synonyms | benzyl cinnamate, benzyl cinnamate*, benzyl-cinnamate, benzylcinnamate |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)OC |
| Compound Name | Benzyl Cinnamate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.28 |
| 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 | -3.8810065333333332 |
| Inchi | InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+ |
| Smiles | C1=CC=C(C=C1)COC(=O)/C=C/C2=CC=CC=C2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
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