2,3-dichloro-4-(4-methylphenyl)-4-oxobut-2-enoic acid

• ChemBase ID: 83306
• Molecular Formular: C11H8Cl2O3
• Molecular Mass: 259.08542
• Monoisotopic Mass: 257.98504948
• SMILES: O=C(c1ccc(cc1)C)/C(=C(/C(=O)O)\Cl)/Cl
• Canonical SMILES: O=C(/C(=C(/C(=O)O)\Cl)/Cl)c1ccc(cc1)C
• InChI: InChI=1S/C11H8Cl2O3/c1-6-2-4-7(5-3-6)10(14)8(12)9(13)11(15)16/h2-5H,1H3,(H,15,16)
• InChIKey: VCMCBBIKYGLVQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-4-(4-methylphenyl)-4-oxobut-2-enoic acid
• IUPAC Traditional name: 2,3-dichloro-4-(4-methylphenyl)-4-oxobut-2-enoic acid
• Synonyms: 2,3-dichloro-4-(4-methylphenyl)-4-oxobut-2-enoic acid

Database IDs

• MDL Number: MFCD00099058
• PubChem SID: 162070425
• PubChem CID: 2780049

CALCULATED PROPERTIES

• Acid pKa: 2.2343595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07237564
• LogD (pH = 7.4): -0.51489687
• Log P: 3.0046508
• Molar Refractivity: 63.0479 cm^3
• Polarizability: 23.590008 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true