methyl 2-(5-ethoxy-2-methyl-1-benzofuran-3-amido)-4,5-dimethoxybenzoate

• ChemBase ID: 223726
• Molecular Formular: C22H23NO7
• Molecular Mass: 413.42052
• Monoisotopic Mass: 413.14745208
• SMILES: c1(C(=O)Nc2c(cc(c(c2)OC)OC)C(=O)OC)c(oc2c1cc(cc2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C(=O)Nc1cc(OC)c(cc1C(=O)OC)OC)c(o2)C
• InChI: InChI=1S/C22H23NO7/c1-6-29-13-7-8-17-15(9-13)20(12(2)30-17)21(24)23-16-11-19(27-4)18(26-3)10-14(16)22(25)28-5/h7-11H,6H2,1-5H3,(H,23,24)
• InChIKey: DRRKNMIERZYPJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-ethoxy-2-methyl-1-benzofuran-3-amido)-4,5-dimethoxybenzoate
• IUPAC Traditional name: methyl 2-(5-ethoxy-2-methyl-1-benzofuran-3-amido)-4,5-dimethoxybenzoate

Database IDs

• PubChem SID: 164279636
• PubChem CID: 26841544

CALCULATED PROPERTIES

• Acid pKa: 9.417281
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9610364
• LogD (pH = 7.4): 3.9571407
• Log P: 3.9610865
• Molar Refractivity: 111.7458 cm^3
• Polarizability: 42.92399 Å^3
• Polar Surface Area: 96.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds