3-[({[1-(3,4-dichlorophenyl)ethylidene]amino}oxy)methyl]benzoic acid

• ChemBase ID: 82800
• Molecular Formular: C16H13Cl2NO3
• Molecular Mass: 338.18532
• Monoisotopic Mass: 337.02724864
• SMILES: N(=C(\c1cc(c(cc1)Cl)Cl)/C)/OCc1cc(ccc1)C(=O)O
• Canonical SMILES: C/C(=N\OCc1cccc(c1)C(=O)O)/c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H13Cl2NO3/c1-10(12-5-6-14(17)15(18)8-12)19-22-9-11-3-2-4-13(7-11)16(20)21/h2-8H,9H2,1H3,(H,20,21)
• InChIKey: PZPQHDWFTUNGCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({[1-(3,4-dichlorophenyl)ethylidene]amino}oxy)methyl]benzoic acid
• IUPAC Traditional name: 3-[({[1-(3,4-dichlorophenyl)ethylidene]amino}oxy)methyl]benzoic acid
• Synonyms: 3-[({[1-(3,4-dichlorophenyl)ethylidene]amino}oxy)methyl]benzoic acid

Database IDs

• CAS Number: 175203-32-4
• MDL Number: MFCD00151553
• PubChem SID: 162069919
• PubChem CID: 9582244

CALCULATED PROPERTIES

• Acid pKa: 4.0216064
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0155034
• LogD (pH = 7.4): 1.3594414
• Log P: 4.508479
• Molar Refractivity: 86.2432 cm^3
• Polarizability: 32.991913 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true