3-[2-(3,4,5-trimethoxybenzamido)benzamido]benzoic acid

• ChemBase ID: 188578
• Molecular Formular: C24H22N2O7
• Molecular Mass: 450.44068
• Monoisotopic Mass: 450.14270105
• SMILES: C(=O)(c1c(NC(=O)c2cc(c(c(c2)OC)OC)OC)cccc1)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: COc1c(OC)cc(cc1OC)C(=O)Nc1ccccc1C(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C24H22N2O7/c1-31-19-12-15(13-20(32-2)21(19)33-3)22(27)26-18-10-5-4-9-17(18)23(28)25-16-8-6-7-14(11-16)24(29)30/h4-13H,1-3H3,(H,25,28)(H,26,27)(H,29,30)
• InChIKey: QVURXSOVOVKHMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,4,5-trimethoxybenzamido)benzamido]benzoic acid
• IUPAC Traditional name: 3-[2-(3,4,5-trimethoxybenzamido)benzamido]benzoic acid

Database IDs

• PubChem SID: 164244488
• PubChem CID: 1781230

CALCULATED PROPERTIES

• Acid pKa: 3.9185145
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.753725
• LogD (pH = 7.4): 0.13726489
• Log P: 3.3415844
• Molar Refractivity: 123.7708 cm^3
• Polarizability: 45.479492 Å^3
• Polar Surface Area: 123.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds