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

• ChemBase ID: 218070
• Molecular Formular: C27H21NO5
• Molecular Mass: 439.45934
• Monoisotopic Mass: 439.14197278
• SMILES: c1(c(NC(=O)c2cc(OC)ccc2)c2c(o1)cccc2)c1c2c(oc(=O)c1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(=O)o2)c1oc2c(c1NC(=O)c1cccc(c1)OC)cccc2
• InChI: InChI=1S/C27H21NO5/c1-3-16-11-12-23-20(13-16)21(15-24(29)32-23)26-25(19-9-4-5-10-22(19)33-26)28-27(30)17-7-6-8-18(14-17)31-2/h4-15H,3H2,1-2H3,(H,28,30)
• InChIKey: WCYLCPXSZYFMKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273980
• PubChem CID: 16408051

CALCULATED PROPERTIES

• Acid pKa: 8.0096445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.186612
• LogD (pH = 7.4): 5.0977664
• Log P: 5.187886
• Molar Refractivity: 135.4588 cm^3
• Polarizability: 48.396843 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds