3-chloro-2-(4-methoxyphenoxy)-4-[2-(4-nitrophenyl)hydrazin-1-ylidene]but-2-enoic acid

• ChemBase ID: 79136
• Molecular Formular: C17H14ClN3O6
• Molecular Mass: 391.76256
• Monoisotopic Mass: 391.05711286
• SMILES: [N+](=O)(c1ccc(cc1)N/N=C/C(=C(\C(=O)O)/Oc1ccc(cc1)OC)/Cl)[O-]
• Canonical SMILES: COc1ccc(cc1)O/C(=C(/C=N/Nc1ccc(cc1)[N+](=O)[O-])\Cl)/C(=O)O
• InChI: InChI=1S/C17H14ClN3O6/c1-26-13-6-8-14(9-7-13)27-16(17(22)23)15(18)10-19-20-11-2-4-12(5-3-11)21(24)25/h2-10,20H,1H3,(H,22,23)
• InChIKey: BHEUNGJPQWQRJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00117727
• PubChem SID: 162043899
• PubChem CID: 71299276

CALCULATED PROPERTIES

• Acid pKa: 3.1269004
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.9813177
• LogD (pH = 7.4): -0.092688374
• Log P: 3.0540414
• Molar Refractivity: 100.2258 cm^3
• Polarizability: 36.47373 Å^3
• Polar Surface Area: 125.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true