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

• ChemBase ID: 95343
• Molecular Formular: C10H6Cl2F2N2O2
• Molecular Mass: 295.0696464
• Monoisotopic Mass: 293.97743924
• SMILES: N(=C\C(=C(\C(=O)O)/Cl)\Cl)/Nc1ccc(cc1F)F
• Canonical SMILES: Fc1ccc(c(c1)F)N/N=C/C(=C(/C(=O)O)\Cl)/Cl
• InChI: InChI=1S/C10H6Cl2F2N2O2/c11-6(9(12)10(17)18)4-15-16-8-2-1-5(13)3-7(8)14/h1-4,16H,(H,17,18)
• InChIKey: JVSAIQZRMWSIHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00113180
• PubChem SID: 162081993
• PubChem CID: 9582263

CALCULATED PROPERTIES

• Acid pKa: 2.981199
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.48576534
• LogD (pH = 7.4): -0.49977922
• Log P: 2.8094165
• Molar Refractivity: 65.4347 cm^3
• Polarizability: 23.291542 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true