Phenethyl Cinnamate
PubChem CID: 5369459
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| Compound Synonyms | Phenethyl cinnamate, 103-53-7, Phenylethyl cinnamate, 63238-64-2, Benzylcarbinyl cinnamate, 2-Phenylethyl cinnamate, CINNAMIC ACID, PHENETHYL ESTER, 2-Phenylethyl 3-phenylprop-2-enoate, Phenethyl trans-cinnamate, beta-Phenylethyl cinnamate, 2-Propenoic acid, 3-phenyl-, 2-phenylethyl ester, FEMA No. 2863, trans-Phenethyl cinnamate, 2-Phenylethyl 3-phenylpropenoate, .beta.-Phenylethyl cinnamate, phenyl ethyl cinnamate, NSC 16962, (E)-Phenethyl cinnamate, Benzylcarbinyl 3-phenylpropenoate, beta-Phenethyl beta-phenylacrylate, 2-phenylethyl (E)-3-phenylprop-2-enoate, EINECS 203-120-3, Phenethyl cinnamate [FHFI], 2-phenylethyl 3-phenyl-2-propenoate, EY056ZZ9MG, Phenyl ethyl cinnamate [FCC], (E)-Phenethyl 3-phenylacrylate, AI3-01026, NSC-16962, .beta.-Phenethyl cinnamate, 2-Phenylethyl (E)-3-phenylpropenoate, CHEMBL493921, beta-Phenethyl betaphenylacrylate, Cinnamic acid, phenylethyl ester, DTXCID9027605, DTXSID1047605, (E)-2-Propenoic acid, 3-phenyl-, 2-phenylethyl ester, 2-phenylethyl (2E)-3-phenylprop-2-enoate, .BETA.-PHENETHYL .BETA.PHENYLACRYLATE, UNII-EY056ZZ9MG, Cinnamic Acid 2-Phenylethyl Ester, MFCD00022050, phenethyl (E)-3-phenylprop-2-enoate, beta -phenethyl cinnamate, beta -phenylethyl cinnamate, WLN: R2OV1U1R, 2-Phenylethyl (E)-cinnamate, B-PHENYLETHYL CINNAMATE, (E-)-Phenethyl3-phenylacrylate, FEMA 2863, CHEBI:174332, Phenethyl cinnamate, >=96%, FG, NSC16962, Tox21_302633, BDBM50362834, AKOS003447097, CS-W010200, NCGC00256862-01, BS-14203, BS-45237, CAS-103-53-7, 2-Phenylethyl (2E)-3-phenyl-2-propenoate, DB-321357, trans-3-phenyl-acrylic acid phenethyl ester, NS00013113, D71191, Q27277427, 203-120-3 |
|---|---|
| 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(CCCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | O=C/C=C/cccccc6))))))))OCCcccccc6 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Description | Food flavour. Isolated from the buds of Populus balsamifera (balsam poplar) |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCCC1CCCCC1 |
| Classyfire Subclass | Cinnamic acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 284.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P15304, P15121, O60218, P05067, O42275, P81908 |
| Iupac Name | 2-phenylethyl (E)-3-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Class | Cinnamic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT41, NPT1270, NPT78 |
| Xlogp | 4.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Cinnamic acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H16O2 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCCc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJQVZIANGRDJBT-VAWYXSNFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -4.923 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Logd | 4.0 |
| Synonyms | &beta, -phenethyl cinnamate, &beta, -phenylethyl cinnamate, 2-Phenylethyl (2E)-3-phenyl-2-propenoate, 2-Phenylethyl 3-phenyl-2-propenoate, 2-Phenylethyl cinnamate, 2-Propenoic acid, 3-phenyl-, 2-phenylethyl ester, Benzylcarbinyl cinnamate, beta -Phenethyl cinnamate, beta -Phenylethyl cinnamate, Beta-phenylethyl cinnamate, Cinnamic acid, phenethyl ester, Cinnamic acid, phenylethyl ester, FEMA 2863, Phenethyl cinnamate, Phenethyl cinnamic acid, Phenylethyl cinnamate, 2-Phenylethyl 3-phenyl-2-propenoic acid, beta-Phenylethyl cinnamate, 2-Phenylethyl (2E)-3-phenylprop-2-enoic acid, 2-phenylethyl cinnamate, phenylethyl cinnamate |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C(=O)OC |
| Compound Name | Phenethyl Cinnamate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 252.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 252.31 |
| 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 | -4.3611090210526315 |
| Inchi | InChI=1S/C17H16O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+ |
| Smiles | C1=CC=C(C=C1)CCOC(=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 |
| Taxonomy Direct Parent | Cinnamic acid esters |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Coronaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Asplenium Ruprechtii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Astroloma Humifusum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Bassia Longifolia (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Eugenia Exsucca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Hemidesmus Indicus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699914 - 7. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1617