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

• ChemBase ID: 213955
• Molecular Formular: C25H21NO6
• Molecular Mass: 431.43734
• Monoisotopic Mass: 431.1368874
• SMILES: c1(c(NC(=O)c2cc(c(cc2)OC)OC)oc2c(c1=O)cccc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1c(NC(=O)c2ccc(c(c2)OC)OC)oc2c(c1=O)cccc2
• InChI: InChI=1S/C25H21NO6/c1-29-17-8-6-7-15(13-17)22-23(27)18-9-4-5-10-19(18)32-25(22)26-24(28)16-11-12-20(30-2)21(14-16)31-3/h4-14H,1-3H3,(H,26,28)
• InChIKey: XLASZWFGKVBHHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269865
• PubChem CID: 4869207

CALCULATED PROPERTIES

• Acid pKa: 12.523179
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.036376
• LogD (pH = 7.4): 4.036373
• Log P: 4.0363765
• Molar Refractivity: 128.1801 cm^3
• Polarizability: 45.254124 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