1-[4-(2-oxo-2-phenylacetyl)phenyl]-2-phenylethane-1,2-dione

• ChemBase ID: 57850
• Molecular Formular: C22H14O4
• Molecular Mass: 342.34416
• Monoisotopic Mass: 342.08920893
• SMILES: c1cc(ccc1C(=O)C(=O)c1ccccc1)C(=O)C(=O)c1ccccc1
• Canonical SMILES: O=C(C(=O)c1ccccc1)c1ccc(cc1)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C22H14O4/c23-19(15-7-3-1-4-8-15)21(25)17-11-13-18(14-12-17)22(26)20(24)16-9-5-2-6-10-16/h1-14H
• InChIKey: FUEGWHHUYNHBNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-oxo-2-phenylacetyl)phenyl]-2-phenylethane-1,2-dione
• IUPAC Traditional name: 1-[4-(2-oxo-2-phenylacetyl)phenyl]-2-phenylethane-1,2-dione
• Synonyms: 1,1'-(1,4-Phenylene)bis(2-phenylethane-1,2-dione); 1,4-bis(PHENYLGLYOXALOYL)BENZENE

Database IDs

• CAS Number: 3363-97-1
• MDL Number: MFCD00039561
• PubChem SID: 162062613
• PubChem CID: 137905

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.516207
• LogD (pH = 7.4): 4.516207
• Log P: 4.516207
• Molar Refractivity: 98.0876 cm^3
• Polarizability: 37.0714 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

MP Biomedicals - 05207125

MP Biomedicals Rare Chemical collection