1-(4-methylphenyl)-2-phenylethane-1,2-dione

• ChemBase ID: 173355
• Molecular Formular: C15H12O2
• Molecular Mass: 224.25458
• Monoisotopic Mass: 224.08372962
• SMILES: c1c(ccc(c1)C(=O)C(=O)c1ccccc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C15H12O2/c1-11-7-9-13(10-8-11)15(17)14(16)12-5-3-2-4-6-12/h2-10H,1H3
• InChIKey: QKFICTUTRIMBEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-2-phenylethane-1,2-dione
• IUPAC Traditional name: 1-(4-methylphenyl)-2-phenylethane-1,2-dione
• Synonyms: (4-Methylphenyl)phenylethanedione; 1-(p-Tolyl)-2-phenylethane-1,2-dione; 1-Phenyl-2-p-tolylethane-1,2-dione; p-Methylbenzil; 4-Methylbenzil

Database IDs

• CAS Number: 2431-00-7
• PubChem SID: 164229265
• PubChem CID: 75511

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.758148
• LogD (pH = 7.4): 3.758148
• Log P: 3.758148
• Molar Refractivity: 67.114 cm^3
• Polarizability: 25.474228 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Dark Yellow to Orange Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M288925

A benzoyl-substituted antiinflammatory agent.

REFERENCES

• Wadkins, R.M., et al.: J. Med. Chem., 48, 2906 (2005)