5-chloro-5-(4-chlorophenyl)-2-cyanopenta-2,4-dienoic acid

• ChemBase ID: 85236
• Molecular Formular: C12H7Cl2NO2
• Molecular Mass: 268.09548
• Monoisotopic Mass: 266.98538383
• SMILES: N#C/C(=C\C=C(\c1ccc(cc1)Cl)/Cl)/C(=O)O
• Canonical SMILES: N#C/C(=C\C=C(\c1ccc(cc1)Cl)/Cl)/C(=O)O
• InChI: InChI=1S/C12H7Cl2NO2/c13-10-4-1-8(2-5-10)11(14)6-3-9(7-15)12(16)17/h1-6H,(H,16,17)
• InChIKey: CZUFLFTWQQXNQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-5-(4-chlorophenyl)-2-cyanopenta-2,4-dienoic acid
• IUPAC Traditional name: 5-chloro-5-(4-chlorophenyl)-2-cyanopenta-2,4-dienoic acid
• Synonyms: 5-chloro-5-(4-chlorophenyl)-2-cyanopenta-2,4-dienoic acid

Database IDs

• MDL Number: MFCD00832397
• PubChem SID: 162072352
• PubChem CID: 6269863

CALCULATED PROPERTIES

• Acid pKa: 3.2432997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.99674755
• LogD (pH = 7.4): -0.2042387
• Log P: 3.2332683
• Molar Refractivity: 67.9531 cm^3
• Polarizability: 25.086763 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true