Cinnamyl-beta-phenylpropionate
PubChem CID: 5368395
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| Compound Synonyms | Cinnamyl-.beta.-phenylpropionate, SCHEMBL4538208, CHEMBL4160735, trans-cinnamyl-3-phenylpropionate, SYPODLJMXGVBQI-KPKJPENVSA-N, (2E)-3-Phenyl-2-propenyl 3-phenylpropanoate # |
|---|---|
| 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=CCCcccccc6))))))))OC/C=C/cccccc6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCCCC1CCCCC1 |
| Classyfire Subclass | Styrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 297.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-3-phenylprop-2-enyl] 3-phenylpropanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H18O2 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccccc1)OCC=Cc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SYPODLJMXGVBQI-KPKJPENVSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.482 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.947 |
| Synonyms | cinnamyl-3-phenylpropanoate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O, c/C=C/C |
| Compound Name | Cinnamyl-beta-phenylpropionate |
| 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 |
| Lipinski Rule Of 5 | True |
| Esol | -4.081507999999999 |
| 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/h1-12H,13-15H2/b12-7+ |
| Smiles | C1=CC=C(C=C1)CCC(=O)OC/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
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Liquidambar Styraciflua (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698328