N-[2-(6,7-dimethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-3,4-dimethoxybenzamide

• ChemBase ID: 216704
• Molecular Formular: C28H23NO6
• Molecular Mass: 469.48532
• Monoisotopic Mass: 469.15253746
• SMILES: c1(c(NC(=O)c2cc(c(cc2)OC)OC)c2c(o1)cccc2)c1c2c(oc(=O)c1)cc(c(c2)C)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Nc1c2ccccc2oc1c1cc(=O)oc2c1cc(C)c(c2)C
• InChI: InChI=1S/C28H23NO6/c1-15-11-19-20(14-25(30)34-23(19)12-16(15)2)27-26(18-7-5-6-8-21(18)35-27)29-28(31)17-9-10-22(32-3)24(13-17)33-4/h5-14H,1-4H3,(H,29,31)
• InChIKey: UQUWJJYYUJJDMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6,7-dimethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-3,4-dimethoxybenzamide
• IUPAC Traditional name: N-[2-(6,7-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-3,4-dimethoxybenzamide

Database IDs

• PubChem SID: 164272614
• PubChem CID: 16406941

CALCULATED PROPERTIES

• Acid pKa: 8.200214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0982456
• LogD (pH = 7.4): 5.0386195
• Log P: 5.0990677
• Molar Refractivity: 142.3622 cm^3
• Polarizability: 50.83526 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds