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

• ChemBase ID: 220766
• Molecular Formular: C25H21NO6
• Molecular Mass: 431.43734
• Monoisotopic Mass: 431.1368874
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1ccc(NC(=O)c2cc(c(c(c2)OC)OC)OC)cc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Nc1ccc(cc1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C25H21NO6/c1-29-21-13-17(14-22(30-2)23(21)31-3)24(27)26-18-10-8-15(9-11-18)19-12-16-6-4-5-7-20(16)32-25(19)28/h4-14H,1-3H3,(H,26,27)
• InChIKey: WNGCKWWMWLDBDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276676
• PubChem CID: 1104074

CALCULATED PROPERTIES

• Acid pKa: 11.61819
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.070318
• LogD (pH = 7.4): 4.0702934
• Log P: 4.070318
• Molar Refractivity: 120.9238 cm^3
• Polarizability: 45.525047 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds