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

• ChemBase ID: 218706
• 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)ccc(c2)CC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Nc1c2ccccc2oc1c1cc(=O)oc2c1cc(CC)cc2
• InChI: InChI=1S/C28H23NO6/c1-4-16-9-11-22-19(13-16)20(15-25(30)34-22)27-26(18-7-5-6-8-21(18)35-27)29-28(31)17-10-12-23(32-2)24(14-17)33-3/h5-15H,4H2,1-3H3,(H,29,31)
• InChIKey: ZCHQJWYZBYVQBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274616
• PubChem CID: 16408658

CALCULATED PROPERTIES

• Acid pKa: 8.199252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0293913
• LogD (pH = 7.4): 4.9696426
• Log P: 5.0302153
• Molar Refractivity: 141.922 cm^3
• Polarizability: 50.911907 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds