2-{[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]methyl}benzoic acid

• ChemBase ID: 225188
• Molecular Formular: C19H19NO6
• Molecular Mass: 357.35726
• Monoisotopic Mass: 357.12123733
• SMILES: c1(c(cc(c(c1)OC)OC)C(=O)C)NC(=O)Cc1c(C(=O)O)cccc1
• Canonical SMILES: COc1cc(NC(=O)Cc2ccccc2C(=O)O)c(cc1OC)C(=O)C
• InChI: InChI=1S/C19H19NO6/c1-11(21)14-9-16(25-2)17(26-3)10-15(14)20-18(22)8-12-6-4-5-7-13(12)19(23)24/h4-7,9-10H,8H2,1-3H3,(H,20,22)(H,23,24)
• InChIKey: AFCZKVUIQWGHSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]methyl}benzoic acid

Database IDs

• PubChem SID: 164281098
• PubChem CID: 56723746

CALCULATED PROPERTIES

• Acid pKa: 3.8516
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9428072
• LogD (pH = 7.4): -0.64274174
• Log P: 2.5951838
• Molar Refractivity: 96.2283 cm^3
• Polarizability: 35.94907 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds