2,3-dichloro-4-[2-(3-chloro-4-fluorophenyl)hydrazin-1-ylidene]but-2-enoic acid

• ChemBase ID: 95344
• Molecular Formular: C10H6Cl3FN2O2
• Molecular Mass: 311.5242432
• Monoisotopic Mass: 309.9478887
• SMILES: N(=C\C(=C(\C(=O)O)/Cl)\Cl)/Nc1ccc(c(c1)Cl)F
• Canonical SMILES: OC(=O)/C(=C(/C=N/Nc1ccc(c(c1)Cl)F)\Cl)/Cl
• InChI: InChI=1S/C10H6Cl3FN2O2/c11-6-3-5(1-2-8(6)14)16-15-4-7(12)9(13)10(17)18/h1-4,16H,(H,17,18)
• InChIKey: PMFGJGLWOAQEMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-4-[2-(3-chloro-4-fluorophenyl)hydrazin-1-ylidene]but-2-enoic acid
• IUPAC Traditional name: 2,3-dichloro-4-[2-(3-chloro-4-fluorophenyl)hydrazin-1-ylidene]but-2-enoic acid
• Synonyms: 2,3-dichloro-4-[2-(3-chloro-4-fluorophenyl)hydrazono]but-2-enoic acid

Database IDs

• MDL Number: MFCD00113243
• PubChem SID: 162081994
• PubChem CID: 9582264

CALCULATED PROPERTIES

• Acid pKa: 3.01155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9716483
• LogD (pH = 7.4): -0.035349466
• Log P: 3.240881
• Molar Refractivity: 70.0231 cm^3
• Polarizability: 25.439243 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true