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

• ChemBase ID: 221019
• Molecular Formular: C25H21NO6
• Molecular Mass: 431.43734
• Monoisotopic Mass: 431.1368874
• SMILES: c1(cc(=O)c2c(o1)ccc(NC(=O)c1c(OC)cccc1OC)c2)c1c(OC)cccc1
• Canonical SMILES: COc1cccc(c1C(=O)Nc1ccc2c(c1)c(=O)cc(o2)c1ccccc1OC)OC
• InChI: InChI=1S/C25H21NO6/c1-29-19-8-5-4-7-16(19)23-14-18(27)17-13-15(11-12-20(17)32-23)26-25(28)24-21(30-2)9-6-10-22(24)31-3/h4-14H,1-3H3,(H,26,28)
• InChIKey: TZTAQLIWDMQIEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276929
• PubChem CID: 42507138

CALCULATED PROPERTIES

• Acid pKa: 9.920504
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5862405
• LogD (pH = 7.4): 3.5850134
• Log P: 3.586256
• Molar Refractivity: 121.8943 cm^3
• Polarizability: 45.438812 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