4-[4-(4-chlorophenyl)phenyl]-2-methylidene-4-oxobutanoic acid

• ChemBase ID: 164146
• Molecular Formular: C17H13ClO3
• Molecular Mass: 300.73632
• Monoisotopic Mass: 300.05532196
• SMILES: c1c(ccc(c1)c1ccc(cc1)C(=O)CC(=C)C(=O)O)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ccc(cc1)C(=O)CC(=C)C(=O)O
• InChI: InChI=1S/C17H13ClO3/c1-11(17(20)21)10-16(19)14-4-2-12(3-5-14)13-6-8-15(18)9-7-13/h2-9H,1,10H2,(H,20,21)
• InChIKey: HFQRIKISCRTEMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-chlorophenyl)phenyl]-2-methylidene-4-oxobutanoic acid
• IUPAC Traditional name: 4-[4-(4-chlorophenyl)phenyl]-2-methylidene-4-oxobutanoic acid
• Synonyms: 4'-Chloro-α-methylene-γ-oxo-[1,1'-biphenyl]-4-butanoic Acid; 2-[2-(4'-Chloro-biphenyl-4-yl)-2-oxo-ethyl]acrylic Acid

Database IDs

• CAS Number: 58211-82-8
• PubChem SID: 162258281
• PubChem CID: 9839318

CALCULATED PROPERTIES

• Acid pKa: 4.2888513
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8233483
• LogD (pH = 7.4): 1.0872515
• Log P: 4.058334
• Molar Refractivity: 81.673 cm^3
• Polarizability: 32.659283 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMF; Methanol
• Apperance: White Solid