4-{2-[2-(4-methoxyphenyl)acetamido]benzamido}benzoic acid

• ChemBase ID: 192929
• Molecular Formular: C23H20N2O5
• Molecular Mass: 404.4153
• Monoisotopic Mass: 404.13722175
• SMILES: C(=O)(c1c(NC(=O)Cc2ccc(cc2)OC)cccc1)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1ccccc1C(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C23H20N2O5/c1-30-18-12-6-15(7-13-18)14-21(26)25-20-5-3-2-4-19(20)22(27)24-17-10-8-16(9-11-17)23(28)29/h2-13H,14H2,1H3,(H,24,27)(H,25,26)(H,28,29)
• InChIKey: IIRZHSCSYDBRNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(4-methoxyphenyl)acetamido]benzamido}benzoic acid
• IUPAC Traditional name: 4-{2-[2-(4-methoxyphenyl)acetamido]benzamido}benzoic acid

Database IDs

• PubChem SID: 164248839
• PubChem CID: 2925073

CALCULATED PROPERTIES

• Acid pKa: 4.1535263
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.274329
• LogD (pH = 7.4): 0.57254595
• Log P: 3.6370924
• Molar Refractivity: 114.8958 cm^3
• Polarizability: 42.261242 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds