3,4,5-trimethoxy-N-[2-(2-methoxyphenyl)-4-oxo-4H-chromen-6-yl]benzamide

• ChemBase ID: 221191
• Molecular Formular: C26H23NO7
• Molecular Mass: 461.46332
• Monoisotopic Mass: 461.14745208
• SMILES: c1(cc(=O)c2c(o1)ccc(NC(=O)c1cc(c(c(c1)OC)OC)OC)c2)c1c(OC)cccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Nc1ccc2c(c1)c(=O)cc(o2)c1ccccc1OC
• InChI: InChI=1S/C26H23NO7/c1-30-20-8-6-5-7-17(20)22-14-19(28)18-13-16(9-10-21(18)34-22)27-26(29)15-11-23(31-2)25(33-4)24(12-15)32-3/h5-14H,1-4H3,(H,27,29)
• InChIKey: HUXRVKFHOUHCGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethoxy-N-[2-(2-methoxyphenyl)-4-oxo-4H-chromen-6-yl]benzamide
• IUPAC Traditional name: 3,4,5-trimethoxy-N-[2-(2-methoxyphenyl)-4-oxochromen-6-yl]benzamide

Database IDs

• PubChem SID: 164277101
• PubChem CID: 18568855

CALCULATED PROPERTIES

• Acid pKa: 10.659471
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.428582
• LogD (pH = 7.4): 3.4283578
• Log P: 3.4285848
• Molar Refractivity: 128.3575 cm^3
• Polarizability: 47.968166 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds