2-(2-Phenylethyl)benzoate
PubChem CID: 6931243
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Deep Smiles | [O-]C=O)cccccc6CCcccccc6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(CCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 238.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2-phenylethyl)benzoate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H13O2- |
| Scaffold Graph Node Bond Level | c1ccc(CCc2ccccc2)cc1 |
| Inchi Key | IOHPVZBSOKLVMN-UHFFFAOYSA-M |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2-phenethyl benzoate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)[O-] |
| Compound Name | 2-(2-Phenylethyl)benzoate |
| Exact Mass | 225.092 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 225.092 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 225.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H14O2/c16-15(17)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17)/p-1 |
| Smiles | C1=CC=C(C=C1)CCC2=CC=CC=C2C(=O)[O-] |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Pandanus Odorifer (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699491 - 2. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700074