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

• ChemBase ID: 83313
• Molecular Formular: C18H16Cl2O4
• Molecular Mass: 367.22324
• Monoisotopic Mass: 366.04256435
• SMILES: Cl/C(=C(\C(c1ccc(cc1)OC)c1ccc(cc1)OC)/Cl)/C(=O)O
• Canonical SMILES: COc1ccc(cc1)C(/C(=C(/C(=O)O)\Cl)/Cl)c1ccc(cc1)OC
• InChI: InChI=1S/C18H16Cl2O4/c1-23-13-7-3-11(4-8-13)15(16(19)17(20)18(21)22)12-5-9-14(24-2)10-6-12/h3-10,15H,1-2H3,(H,21,22)
• InChIKey: UWIUFGYDTQWQIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00099071
• PubChem SID: 162070432
• PubChem CID: 2780062

CALCULATED PROPERTIES

• Acid pKa: 3.5197043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.178474
• LogD (pH = 7.4): 0.7817904
• Log P: 4.151197
• Molar Refractivity: 94.8154 cm^3
• Polarizability: 36.314705 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true