3-chloro-2-(4-methoxyphenoxy)-4-(2-phenylhydrazin-1-ylidene)but-2-enoic acid

• ChemBase ID: 79137
• Molecular Formular: C17H15ClN2O4
• Molecular Mass: 346.765
• Monoisotopic Mass: 346.07203465
• SMILES: O(c1ccc(cc1)OC)/C(=C(/C=N/Nc1ccccc1)\Cl)/C(=O)O
• Canonical SMILES: COc1ccc(cc1)O/C(=C(/C=N/Nc1ccccc1)\Cl)/C(=O)O
• InChI: InChI=1S/C17H15ClN2O4/c1-23-13-7-9-14(10-8-13)24-16(17(21)22)15(18)11-19-20-12-5-3-2-4-6-12/h2-11,20H,1H3,(H,21,22)
• InChIKey: LZGVPAVMOKPTQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(4-methoxyphenoxy)-4-(2-phenylhydrazin-1-ylidene)but-2-enoic acid
• IUPAC Traditional name: 3-chloro-2-(4-methoxyphenoxy)-4-(2-phenylhydrazin-1-ylidene)but-2-enoic acid
• Synonyms: 3-chloro-2-(4-methoxyphenoxy)-4-(2-phenylhydrazono)but-2-enoic acid

Database IDs

• MDL Number: MFCD00117728
• PubChem SID: 162043900
• PubChem CID: 44118877

CALCULATED PROPERTIES

• Acid pKa: 3.4727292
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.350965
• LogD (pH = 7.4): 0.030801043
• Log P: 3.1384015
• Molar Refractivity: 92.9011 cm^3
• Polarizability: 34.49276 Å^3
• Polar Surface Area: 80.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true