Phenyl 3-phenylprop-2-enoate
PubChem CID: 95152
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| Compound Synonyms | phenyl 3-phenylprop-2-enoate, 2-Propenoic acid, 3-phenyl-, phenyl ester, (2E)-, ChemDiv3_000661, Cinnamic Acid Phenyl Ester, CBDivE_001479, NBFNGRDFKUJVIN-UHFFFAOYSA-N, DB-221754 |
|---|---|
| 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)CC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | O=COcccccc6)))))))C=Ccccccc6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCCCC1 |
| Classyfire Subclass | Cinnamic acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 258.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | phenyl 3-phenylprop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O2 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)Oc1ccccc1 |
| Inchi Key | NBFNGRDFKUJVIN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | phenyl cinnamate |
| Esol Class | Soluble |
| Functional Groups | cC=CC(=O)Oc |
| Compound Name | Phenyl 3-phenylprop-2-enoate |
| Exact Mass | 224.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 224.25 |
| 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 |
| Inchi | InChI=1S/C15H12O2/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H |
| Smiles | C1=CC=C(C=C1)C=CC(=O)OC2=CC=CC=C2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Lactuca Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19035569