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

• ChemBase ID: 82801
• Molecular Formular: C16H14ClNO3
• Molecular Mass: 303.74026
• Monoisotopic Mass: 303.06622099
• SMILES: N(=C(\c1ccc(cc1)Cl)/C)/OCc1cc(ccc1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)/C(=N/OCc1cccc(c1)C(=O)O)/C
• InChI: InChI=1S/C16H14ClNO3/c1-11(13-5-7-15(17)8-6-13)18-21-10-12-3-2-4-14(9-12)16(19)20/h2-9H,10H2,1H3,(H,19,20)
• InChIKey: QAZWGFGJOJFUGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175203-33-5
• MDL Number: MFCD00151552
• PubChem SID: 162069920
• PubChem CID: 9582245

CALCULATED PROPERTIES

• Acid pKa: 4.029911
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4111993
• LogD (pH = 7.4): 0.7554044
• Log P: 3.7493484
• Molar Refractivity: 81.4384 cm^3
• Polarizability: 31.051386 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true