3-[2-(4-methoxybenzamido)benzamido]benzoic acid

• ChemBase ID: 193147
• Molecular Formular: C22H18N2O5
• Molecular Mass: 390.38872
• Monoisotopic Mass: 390.12157169
• SMILES: C(=O)(c1c(NC(=O)c2ccc(cc2)OC)cccc1)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccccc1C(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H18N2O5/c1-29-17-11-9-14(10-12-17)20(25)24-19-8-3-2-7-18(19)21(26)23-16-6-4-5-15(13-16)22(27)28/h2-13H,1H3,(H,23,26)(H,24,25)(H,27,28)
• InChIKey: GKMSHZNRVZKPSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-methoxybenzamido)benzamido]benzoic acid
• IUPAC Traditional name: 3-[2-(4-methoxybenzamido)benzamido]benzoic acid

Database IDs

• PubChem SID: 164249057
• PubChem CID: 1792746

CALCULATED PROPERTIES

• Acid pKa: 3.9185145
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0690699
• LogD (pH = 7.4): 0.45278198
• Log P: 3.656927
• Molar Refractivity: 110.8444 cm^3
• Polarizability: 40.40124 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds