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

• ChemBase ID: 221262
• Molecular Formular: C25H21NO6
• Molecular Mass: 431.43734
• Monoisotopic Mass: 431.1368874
• SMILES: c1(cc(=O)c2c(o1)ccc(NC(=O)c1cc(c(c(c1)OC)OC)OC)c2)c1ccccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Nc1ccc2c(c1)c(=O)cc(o2)c1ccccc1
• InChI: InChI=1S/C25H21NO6/c1-29-22-11-16(12-23(30-2)24(22)31-3)25(28)26-17-9-10-20-18(13-17)19(27)14-21(32-20)15-7-5-4-6-8-15/h4-14H,1-3H3,(H,26,28)
• InChIKey: GGFTUVZKLDOBDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethoxy-N-(4-oxo-2-phenyl-4H-chromen-6-yl)benzamide
• IUPAC Traditional name: 3,4,5-trimethoxy-N-(4-oxo-2-phenylchromen-6-yl)benzamide

Database IDs

• PubChem SID: 164277172
• PubChem CID: 18568826

CALCULATED PROPERTIES

• Acid pKa: 10.660783
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5862532
• LogD (pH = 7.4): 3.5860298
• Log P: 3.586256
• Molar Refractivity: 121.8943 cm^3
• Polarizability: 45.43627 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