2,3-dichloro-4,4-bis(2,4-dimethylphenyl)but-2-enoic acid

• ChemBase ID: 83311
• Molecular Formular: C20H20Cl2O2
• Molecular Mass: 363.2776
• Monoisotopic Mass: 362.08403524
• SMILES: Cl/C(=C(\C(c1ccc(cc1C)C)c1ccc(cc1C)C)/Cl)/C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)C)C(c1ccc(cc1C)C)/C(=C(/C(=O)O)\Cl)/Cl
• InChI: InChI=1S/C20H20Cl2O2/c1-11-5-7-15(13(3)9-11)17(18(21)19(22)20(23)24)16-8-6-12(2)10-14(16)4/h5-10,17H,1-4H3,(H,23,24)
• InChIKey: NBVVLWUGWWMCQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-4,4-bis(2,4-dimethylphenyl)but-2-enoic acid
• IUPAC Traditional name: 2,3-dichloro-4,4-bis(2,4-dimethylphenyl)but-2-enoic acid
• Synonyms: 2,3-dichloro-4,4-di(2,4-dimethylphenyl)but-2-enoic acid

Database IDs

• MDL Number: MFCD00831161
• PubChem SID: 162070430
• PubChem CID: 2780060

CALCULATED PROPERTIES

• Acid pKa: 4.366685
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.357822
• LogD (pH = 7.4): 3.6067667
• Log P: 6.520225
• Molar Refractivity: 102.0538 cm^3
• Polarizability: 38.286556 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false