4,5-dimethoxy-2-[2-(4-methoxyphenyl)acetamido]benzoic acid

• ChemBase ID: 193270
• Molecular Formular: C18H19NO6
• Molecular Mass: 345.34656
• Monoisotopic Mass: 345.12123733
• SMILES: c1(c(cc(c(c1)OC)OC)NC(=O)Cc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1cc(OC)c(cc1C(=O)O)OC
• InChI: InChI=1S/C18H19NO6/c1-23-12-6-4-11(5-7-12)8-17(20)19-14-10-16(25-3)15(24-2)9-13(14)18(21)22/h4-7,9-10H,8H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: QXGZTLMTSXFQOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethoxy-2-[2-(4-methoxyphenyl)acetamido]benzoic acid
• IUPAC Traditional name: 4,5-dimethoxy-2-[2-(4-methoxyphenyl)acetamido]benzoic acid

Database IDs

• PubChem SID: 164249180
• PubChem CID: 686845

CALCULATED PROPERTIES

• Acid pKa: 3.62261
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0063235
• LogD (pH = 7.4): -0.45515016
• Log P: 2.8798652
• Molar Refractivity: 92.2887 cm^3
• Polarizability: 34.73363 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds