2-(2-ethoxybenzamido)benzoic acid

• ChemBase ID: 60505
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: C(=O)(c1c(OCC)cccc1)Nc1c(C(=O)O)cccc1
• Canonical SMILES: CCOc1ccccc1C(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C16H15NO4/c1-2-21-14-10-6-4-8-12(14)15(18)17-13-9-5-3-7-11(13)16(19)20/h3-10H,2H2,1H3,(H,17,18)(H,19,20)
• InChIKey: ZAPHGOGYMZFQGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxybenzamido)benzoic acid
• IUPAC Traditional name: 2-(2-ethoxybenzamido)benzoic acid
• Synonyms: 2-[(2-Ethoxybenzoyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD03898722
• PubChem SID: 162026246
• PubChem CID: 974908

CALCULATED PROPERTIES

• Acid pKa: 3.5509892
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6292466
• LogD (pH = 7.4): 0.21231052
• Log P: 3.5718503
• Molar Refractivity: 80.0595 cm^3
• Polarizability: 29.634394 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false