N-[2-(6-ethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-3,4,5-trimethoxybenzamide

• ChemBase ID: 218558
• Molecular Formular: C29H25NO7
• Molecular Mass: 499.5113
• Monoisotopic Mass: 499.16310215
• SMILES: c1(c(NC(=O)c2cc(c(c(c2)OC)OC)OC)c2c(o1)cccc2)c1c2c(oc(=O)c1)ccc(c2)CC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Nc1c2ccccc2oc1c1cc(=O)oc2c1cc(CC)cc2
• InChI: InChI=1S/C29H25NO7/c1-5-16-10-11-22-19(12-16)20(15-25(31)36-22)27-26(18-8-6-7-9-21(18)37-27)30-29(32)17-13-23(33-2)28(35-4)24(14-17)34-3/h6-15H,5H2,1-4H3,(H,30,32)
• InChIKey: ROPKIGVPCOKDCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-ethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-3,4,5-trimethoxybenzamide
• IUPAC Traditional name: N-[2-(6-ethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-3,4,5-trimethoxybenzamide

Database IDs

• PubChem SID: 164274468
• PubChem CID: 16408515

CALCULATED PROPERTIES

• Acid pKa: 8.072094
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.87144
• LogD (pH = 7.4): 4.793346
• Log P: 4.872544
• Molar Refractivity: 148.3852 cm^3
• Polarizability: 53.43415 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