Phenyl benzoate
PubChem CID: 7169
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| Compound Synonyms | PHENYL BENZOATE, 93-99-2, Benzoic acid phenyl ester, Diphenylcarboxylate, Benzoic acid, phenyl ester, Phenol, benzoate, EINECS 202-293-2, UNII-B8A3WVZ590, MFCD00003072, NSC 37086, BRN 1566346, B8A3WVZ590, MLS002608016, DTXSID0048210, CHEBI:86919, AI3-04731, NSC-37086, DTXCID8028185, 4-09-00-00303 (Beilstein Handbook Reference), DPCate, CAS-93-99-2, PHENY L BENZOATE, Phenyl benzoate, 99%, WLN: RVOR, Benzoic acid-phenyl ester, bmse010254, SCHEMBL31888, PHENYL BENZOATE [MI], CHEMBL1885870, MSK3407, HMS3080D03, NSC37086, Tox21_202880, Tox21_303595, AKOS001445255, 1ST3407, CS-W010539, HY-W009823, NCGC00257480-01, NCGC00260426-01, AC-21023, DA-56799, SMR001526772, SY012912, B0075, NS00013974, EN300-82943, Q27159286, Z28228413, 202-293-2, InChI=1/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10 |
|---|---|
| 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(CC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | O=Ccccccc6))))))Occcccc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Depsides and depsidones |
| Scaffold Graph Node Level | OC(OC1CCCCC1)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 201.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | phenyl benzoate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H10O2 |
| Scaffold Graph Node Bond Level | O=C(Oc1ccccc1)c1ccccc1 |
| Inchi Key | FCJSHPDYVMKCHI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | phenyl benzoate |
| Esol Class | Soluble |
| Functional Groups | cOC(c)=O |
| Compound Name | Phenyl benzoate |
| Exact Mass | 198.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 198.22 |
| 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/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H |
| Smiles | C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090609