3,4,5-trimethoxy-N-[2-(4-methoxybenzoyl)-1-benzofuran-3-yl]benzamide

• ChemBase ID: 219022
• Molecular Formular: C26H23NO7
• Molecular Mass: 461.46332
• Monoisotopic Mass: 461.14745208
• SMILES: c1(c(NC(=O)c2cc(c(c(c2)OC)OC)OC)c2c(o1)cccc2)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)c1oc2c(c1NC(=O)c1cc(OC)c(c(c1)OC)OC)cccc2
• InChI: InChI=1S/C26H23NO7/c1-30-17-11-9-15(10-12-17)23(28)25-22(18-7-5-6-8-19(18)34-25)27-26(29)16-13-20(31-2)24(33-4)21(14-16)32-3/h5-14H,1-4H3,(H,27,29)
• InChIKey: SVDIBHHKZWVFCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethoxy-N-[2-(4-methoxybenzoyl)-1-benzofuran-3-yl]benzamide
• IUPAC Traditional name: 3,4,5-trimethoxy-N-[2-(4-methoxybenzoyl)-1-benzofuran-3-yl]benzamide

Database IDs

• PubChem SID: 164274932
• PubChem CID: 3445711

CALCULATED PROPERTIES

• Acid pKa: 7.1728654
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.614255
• LogD (pH = 7.4): 4.228696
• Log P: 4.622923
• Molar Refractivity: 126.7384 cm^3
• Polarizability: 49.04875 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