methyl 2,4-dioxo-4-(4-phenylphenyl)butanoate

• ChemBase ID: 250344
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: C(=O)(CC(=O)c1ccc(cc1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C17H14O4/c1-21-17(20)16(19)11-15(18)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,11H2,1H3
• InChIKey: YDYQRPUOLGQGFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dioxo-4-(4-phenylphenyl)butanoate
• IUPAC Traditional name: methyl 2,4-dioxo-4-(4-phenylphenyl)butanoate
• Synonyms: methyl 4-(1,1'-biphenyl-4-yl)-2,4-dioxobutanoate

Database IDs

• CAS Number: 63656-27-9
• MDL Number: MFCD07346275
• PubChem SID: 164306254
• PubChem CID: 12353106

CALCULATED PROPERTIES

• Acid pKa: 9.12962
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7386923
• LogD (pH = 7.4): 3.73078
• Log P: 3.738794
• Molar Refractivity: 78.0562 cm^3
• Polarizability: 31.370262 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 3.186

Product Information

• Purity: 95%