N-[2-(7,8-dimethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-3,4,5-trimethoxybenzamide

• ChemBase ID: 216145
• 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)c(c(cc2)C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Nc1c2ccccc2oc1c1cc(=O)oc2c1ccc(c2C)C
• InChI: InChI=1S/C29H25NO7/c1-15-10-11-18-20(14-24(31)37-26(18)16(15)2)27-25(19-8-6-7-9-21(19)36-27)30-29(32)17-12-22(33-3)28(35-5)23(13-17)34-4/h6-14H,1-5H3,(H,30,32)
• InChIKey: SCKAZKITWFBBCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(7,8-dimethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-3,4,5-trimethoxybenzamide
• IUPAC Traditional name: N-[2-(7,8-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-3,4,5-trimethoxybenzamide

Database IDs

• PubChem SID: 164272055
• PubChem CID: 16406593

CALCULATED PROPERTIES

• Acid pKa: 8.073073
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.940295
• LogD (pH = 7.4): 4.86236
• Log P: 4.9413967
• Molar Refractivity: 148.8254 cm^3
• Polarizability: 53.35957 Å^3
• Polar Surface Area: 96.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds