N-[2-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-6-yl]-2,6-dimethoxybenzamide

• ChemBase ID: 220864
• Molecular Formular: C26H23NO7
• Molecular Mass: 461.46332
• Monoisotopic Mass: 461.14745208
• SMILES: C(=O)(c1c(OC)cccc1OC)Nc1cc2c(=O)cc(oc2cc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc(=O)c2c(o1)ccc(c2)NC(=O)c1c(OC)cccc1OC
• InChI: InChI=1S/C26H23NO7/c1-30-20-10-8-15(12-24(20)33-4)23-14-18(28)17-13-16(9-11-19(17)34-23)27-26(29)25-21(31-2)6-5-7-22(25)32-3/h5-14H,1-4H3,(H,27,29)
• InChIKey: AKLJPHYKNFEQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-6-yl]-2,6-dimethoxybenzamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)-4-oxochromen-6-yl]-2,6-dimethoxybenzamide

Database IDs

• PubChem SID: 164276774
• PubChem CID: 42506938

CALCULATED PROPERTIES

• Acid pKa: 9.921752
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.4285693
• LogD (pH = 7.4): 3.4273455
• Log P: 3.4285848
• Molar Refractivity: 128.3575 cm^3
• Polarizability: 47.96838 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds