4-(4-chlorophenyl)-2,4-dioxobutanoic acid

• ChemBase ID: 79795
• Molecular Formular: C10H7ClO4
• Molecular Mass: 226.61318
• Monoisotopic Mass: 226.00328638
• SMILES: O=C(C(=O)CC(=O)c1ccc(cc1)Cl)O
• Canonical SMILES: O=C(c1ccc(cc1)Cl)CC(=O)C(=O)O
• InChI: InChI=1S/C10H7ClO4/c11-7-3-1-6(2-4-7)8(12)5-9(13)10(14)15/h1-4H,5H2,(H,14,15)
• InChIKey: REKRWOUHJMMFBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-2,4-dioxobutanoic acid
• IUPAC Traditional name: 4-(4-chlorophenyl)-2,4-dioxobutanoic acid
• Synonyms: 4-(4-chlorophenyl)-2,4-dioxobutanoic acid

Database IDs

• MDL Number: MFCD00205083
• PubChem SID: 162044558
• PubChem CID: 403111

CALCULATED PROPERTIES

• Acid pKa: 2.523415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5535821
• LogD (pH = 7.4): -1.1939921
• Log P: 2.3163862
• Molar Refractivity: 52.9557 cm^3
• Polarizability: 20.341198 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true