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

• ChemBase ID: 214127
• Molecular Formular: C26H23NO7
• Molecular Mass: 461.46332
• Monoisotopic Mass: 461.14745208
• SMILES: c1(c(NC(=O)c2cc(c(c(c2)OC)OC)OC)oc2c(c1=O)cccc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1c(NC(=O)c2cc(OC)c(c(c2)OC)OC)oc2c(c1=O)cccc2
• InChI: InChI=1S/C26H23NO7/c1-30-17-9-7-8-15(12-17)22-23(28)18-10-5-6-11-19(18)34-26(22)27-25(29)16-13-20(31-2)24(33-4)21(14-16)32-3/h5-14H,1-4H3,(H,27,29)
• InChIKey: PQLIFYWSXOQWCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270037
• PubChem CID: 4869507

CALCULATED PROPERTIES

• Acid pKa: 12.181167
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.878705
• LogD (pH = 7.4): 3.8786986
• Log P: 3.878705
• Molar Refractivity: 134.6433 cm^3
• Polarizability: 47.787888 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