benzoyl benzoate

C14H10O3 — CID 7167

IUPACbenzoyl benzoate
SMILESO=C(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H
InChIKeyCHIHQLCVLOXUJW-UHFFFAOYSA-N
MW226.23 g/mol
LogP2.68
Rot. Bonds2

About benzoyl benzoate

benzoyl benzoate (PubChem CID 7167) has the molecular formula C14H10O3 and a molecular weight of 226.23 g/mol. Its IUPAC name is benzoyl benzoate.

Molecular Properties

Compound Namebenzoyl benzoate
PubChem CID7167
Molecular FormulaC14H10O3
Molecular Weight226.23 g/mol
Exact Mass226.06
IUPAC Namebenzoyl benzoate
SMILESO=C(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H
InChIKeyCHIHQLCVLOXUJW-UHFFFAOYSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzoyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzoyl benzoate?
The IUPAC name of benzoyl benzoate (CID 7167) is benzoyl benzoate.
What is the SMILES notation for benzoyl benzoate?
The canonical SMILES for benzoyl benzoate is O=C(OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of benzoyl benzoate?
The InChIKey is CHIHQLCVLOXUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H.
What are the key properties of benzoyl benzoate?
benzoyl benzoate has a molecular weight of 226.23 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl benzoate is sourced from PubChem (CID 7167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).