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

• ChemBase ID: 220863
• Molecular Formular: C26H23NO7
• Molecular Mass: 461.46332
• Monoisotopic Mass: 461.14745208
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1cc(NC(=O)c2cc(c(c(c2)OC)OC)OC)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)c1cc(OC)c(c(c1)OC)OC)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C26H23NO7/c1-30-21-10-9-15(18-11-16-7-5-6-8-20(16)34-26(18)29)12-19(21)27-25(28)17-13-22(31-2)24(33-4)23(14-17)32-3/h5-14H,1-4H3,(H,27,28)
• InChIKey: XXIOVLGDYYEKOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276773
• PubChem CID: 4241395

CALCULATED PROPERTIES

• Log P: 3.9126472
• Molar Refractivity: 127.387 cm^3
• Polarizability: 48.05571 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.43231
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.9126422
• LogD (pH = 7.4): 3.9122643

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds