4-(4-methoxybenzamido)benzoic acid

• ChemBase ID: 57932
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: C(=O)(Nc1ccc(C(=O)O)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H13NO4/c1-20-13-8-4-10(5-9-13)14(17)16-12-6-2-11(3-7-12)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)
• InChIKey: BZKIIAKIAMJABI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxybenzamido)benzoic acid
• IUPAC Traditional name: 4-(4-methoxybenzamido)benzoic acid
• Synonyms: 4-(4-methoxybenzamido)benzoic acid; 4-[(4-Methoxybenzoyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD00522704
• PubChem SID: 162062695
• PubChem CID: 721420

CALCULATED PROPERTIES

• Acid pKa: 4.1537595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2025006
• LogD (pH = 7.4): -0.49934056
• Log P: 2.5650423
• Molar Refractivity: 75.3109 cm^3
• Polarizability: 27.79397 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false