N-[2-(6-ethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-3,5-dimethoxybenzamide

• ChemBase ID: 218845
• Molecular Formular: C28H23NO6
• Molecular Mass: 469.48532
• Monoisotopic Mass: 469.15253746
• SMILES: c1(c(NC(=O)c2cc(cc(c2)OC)OC)c2c(o1)cccc2)c1c2c(oc(=O)c1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(=O)o2)c1oc2c(c1NC(=O)c1cc(OC)cc(c1)OC)cccc2
• InChI: InChI=1S/C28H23NO6/c1-4-16-9-10-24-21(11-16)22(15-25(30)34-24)27-26(20-7-5-6-8-23(20)35-27)29-28(31)17-12-18(32-2)14-19(13-17)33-3/h5-15H,4H2,1-3H3,(H,29,31)
• InChIKey: PRWPCXOBNVPJIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-ethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-3,5-dimethoxybenzamide
• IUPAC Traditional name: N-[2-(6-ethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-3,5-dimethoxybenzamide

Database IDs

• PubChem SID: 164274755
• PubChem CID: 16408790

CALCULATED PROPERTIES

• Acid pKa: 7.8718386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.028466
• LogD (pH = 7.4): 4.91119
• Log P: 5.0302153
• Molar Refractivity: 141.922 cm^3
• Polarizability: 50.910984 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