4-(4-chlorophenyl)-4-oxo-2-[4-(propan-2-yl)phenyl]butanoic acid

• ChemBase ID: 42072
• Molecular Formular: C19H19ClO3
• Molecular Mass: 330.80536
• Monoisotopic Mass: 330.10227215
• SMILES: C(C(C(=O)O)c1ccc(cc1)C(C)C)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)CC(c1ccc(cc1)C(C)C)C(=O)O
• InChI: InChI=1S/C19H19ClO3/c1-12(2)13-3-5-14(6-4-13)17(19(22)23)11-18(21)15-7-9-16(20)10-8-15/h3-10,12,17H,11H2,1-2H3,(H,22,23)
• InChIKey: RFBJKGPGFZFFEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-4-oxo-2-[4-(propan-2-yl)phenyl]butanoic acid
• IUPAC Traditional name: 4-(4-chlorophenyl)-2-(4-isopropylphenyl)-4-oxobutanoic acid
• Synonyms: 4-(4-Chlorophenyl)-2-(4-isopropylphenyl)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD00664417
• PubChem SID: 162046835
• PubChem CID: 3752958

CALCULATED PROPERTIES

• Acid pKa: 4.1970663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5601377
• LogD (pH = 7.4): 1.8461496
• Log P: 4.8816004
• Molar Refractivity: 91.0192 cm^3
• Polarizability: 35.162605 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 157 °C; 154-157°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%