2,6-dimethoxy-N-[2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]benzamide

• ChemBase ID: 220645
• Molecular Formular: C25H21NO6
• Molecular Mass: 431.43734
• Monoisotopic Mass: 431.1368874
• SMILES: C(=O)(c1c(OC)cccc1OC)Nc1cc2c(=O)cc(oc2cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(o1)ccc(c2)NC(=O)c1c(OC)cccc1OC
• InChI: InChI=1S/C25H21NO6/c1-29-17-10-7-15(8-11-17)23-14-19(27)18-13-16(9-12-20(18)32-23)26-25(28)24-21(30-2)5-4-6-22(24)31-3/h4-14H,1-3H3,(H,26,28)
• InChIKey: WIKYTCNYUKEIKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxy-N-[2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]benzamide
• IUPAC Traditional name: 2,6-dimethoxy-N-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]benzamide

Database IDs

• PubChem SID: 164276555
• PubChem CID: 42506656

CALCULATED PROPERTIES

• Acid pKa: 9.921829
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5862405
• LogD (pH = 7.4): 3.5850172
• Log P: 3.586256
• Molar Refractivity: 121.8943 cm^3
• Polarizability: 45.43635 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