methyl 4,5-dimethoxy-2-(5-methoxy-2-methyl-1-benzofuran-3-amido)benzoate

• ChemBase ID: 223542
• Molecular Formular: C21H21NO7
• Molecular Mass: 399.39394
• Monoisotopic Mass: 399.13180202
• SMILES: c1(C(=O)Nc2c(cc(c(c2)OC)OC)C(=O)OC)c(oc2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)Nc1cc(OC)c(cc1C(=O)OC)OC)c(o2)C
• InChI: InChI=1S/C21H21NO7/c1-11-19(14-8-12(25-2)6-7-16(14)29-11)20(23)22-15-10-18(27-4)17(26-3)9-13(15)21(24)28-5/h6-10H,1-5H3,(H,22,23)
• InChIKey: GSKULUFLOZMVOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,5-dimethoxy-2-(5-methoxy-2-methyl-1-benzofuran-3-amido)benzoate
• IUPAC Traditional name: methyl 4,5-dimethoxy-2-(5-methoxy-2-methyl-1-benzofuran-3-amido)benzoate

Database IDs

• PubChem SID: 164279452
• PubChem CID: 26841547

CALCULATED PROPERTIES

• Acid pKa: 9.419603
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.604229
• LogD (pH = 7.4): 3.6003537
• Log P: 3.6042786
• Molar Refractivity: 106.9972 cm^3
• Polarizability: 41.08829 Å^3
• Polar Surface Area: 96.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds