phenyl benzoate

C13H10O2 — CID 7169

IUPACphenyl benzoate
SMILESO=C(Oc1ccccc1)c1ccccc1
InChIInChI=1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H
InChIKeyFCJSHPDYVMKCHI-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.91
Rot. Bonds2

About phenyl benzoate

phenyl benzoate (PubChem CID 7169) has the molecular formula C13H10O2 and a molecular weight of 198.22 g/mol. Its IUPAC name is phenyl benzoate.

Molecular Properties

Compound Namephenyl benzoate
PubChem CID7169
Molecular FormulaC13H10O2
Molecular Weight198.22 g/mol
Exact Mass198.07
IUPAC Namephenyl benzoate
SMILESO=C(Oc1ccccc1)c1ccccc1
InChIInChI=1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H
InChIKeyFCJSHPDYVMKCHI-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Coumarin
CID 323
Aspirin
CID 2244
3-Phenoxybenzoic acid
CID 19539
Dihydrocoumarin
CID 660
Flavone
CID 10680
Salsalate
CID 5161
Phenyl Salicylate
CID 8361
3-Phenoxybenzaldehyde
CID 38284
Eugenyl benzoate
CID 62362
Xanthone
CID 7020
Methyl anisate
CID 8499
Methyl 2-Methoxybenzoate
CID 61151

Frequently Asked Questions

What is the IUPAC name of phenyl benzoate?
The IUPAC name of phenyl benzoate (CID 7169) is phenyl benzoate.
What is the SMILES notation for phenyl benzoate?
The canonical SMILES for phenyl benzoate is O=C(Oc1ccccc1)c1ccccc1.
What is the InChIKey of phenyl benzoate?
The InChIKey is FCJSHPDYVMKCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H.
What are the key properties of phenyl benzoate?
phenyl benzoate has a molecular weight of 198.22 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl benzoate is sourced from PubChem (CID 7169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).