3-Phenylpropyl cinnamate
PubChem CID: 5320530
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| Compound Synonyms | 3-Phenylpropyl cinnamate, 122-68-9, 2-PROPENOIC ACID, 3-PHENYL-, 3-PHENYLPROPYL ESTER, Cinnamic acid, 3-phenylpropyl ester, 3-Phenylpropyl 3-phenyl-2-propenoate, FEMA No. 2894, 3-phenylpropyl (E)-3-phenylprop-2-enoate, 290311-72-7, UNII-F0Q8B0FS94, F0Q8B0FS94, 3-Phenylpropyl cinnamate [FHFI], 2-Propenoic acid, 3-phenyl-, 3-phenylpropyl ester, (2E)-, DTXCID7027411, DTXSID9047411, 3-Phenylpropyl cinnamate, (E)-, 3-Phenyl-2-propenoic acid 3-phenylpropyl ester, 3-PHENYLPROPYL (2E)-3-PHENYLPROP-2-ENOATE, Phenylpropyl cinnamate, Cinnamic acid, 3-phenylpropyl ester (7CI,8CI), Hydrocinnamyl 3-phenylpropenoate, 3-Phenylpropyl beta-phenylacrylate, EINECS 204-565-6, 3-Phenylpropylcinnamate, FEMA 2894, CHEBI:174491, Tox21_302672, MFCD00072201, AKOS001483279, NCGC00256844-01, NCGC00336383-01, CAS-122-68-9, NS00012628, AB01330388-02, SR-01000389380, SR-01000389380-1, Q27277488, 204-565-6 |
|---|---|
| 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(CCCCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | O=C/C=C/cccccc6))))))))OCCCcccccc6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCCCC1CCCCC1 |
| Classyfire Subclass | Cinnamic acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 297.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-phenylpropyl (E)-3-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Class | Cinnamic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Cinnamic acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H18O2 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCCCc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LYRAHIUDQRJGGZ-BUHFOSPRSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -5.187 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.96 |
| Synonyms | 2-Propenoic acid, 3-phenyl-, 3-phenylpropyl ester, 3-Phenyl-2-propenoic acid 3-phenylpropyl ester, 3-Phenylpropyl 3-phenyl-2-propenoate, 3-Phenylpropyl beta-phenylacrylate, 3-Phenylpropyl cinnamate, Cinnamic Acid, 3-phenylpropyl Ester, Cinnamic acid, 3-phenylpropyl ester (7CI,8CI), FEMA 2894, Hydrocinnamyl 3-phenylpropenoate, Hydrocinnamyl cinnamate, Phenylpropyl cinnamate, 3-Phenylpropyl cinnamic acid, Cinnamic acid, 3-phenylpropyl ester, Cinnamic acid, 3-phenylpropyl ester (7ci,8ci), 3-Phenylpropyl (2E)-3-phenylprop-2-enoic acid, 3-phenylpropyl cinnamate, phenylpropyl cinnamate, phenylpropyl-cinnamate |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C(=O)OC |
| Compound Name | 3-Phenylpropyl cinnamate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 266.3 |
| 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 | -4.585508 |
| Inchi | InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11,13-14H,7,12,15H2/b14-13+ |
| Smiles | C1=CC=C(C=C1)CCCOC(=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 Liquidambar Orientalis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Liquidambar Styraciflua (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698328 - 3. Outgoing r'ship
FOUND_INto/from Morina Longifolia (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Styrax Benzoin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all