7-methoxy-N-[2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-1-benzofuran-2-carboxamide

• ChemBase ID: 221029
• Molecular Formular: C26H19NO6
• Molecular Mass: 441.43216
• Monoisotopic Mass: 441.12123733
• SMILES: c1(oc2c(c1)cccc2OC)C(=O)Nc1cc2c(=O)cc(oc2cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(o1)ccc(c2)NC(=O)c1cc2c(o1)c(OC)ccc2
• InChI: InChI=1S/C26H19NO6/c1-30-18-9-6-15(7-10-18)23-14-20(28)19-13-17(8-11-21(19)32-23)27-26(29)24-12-16-4-3-5-22(31-2)25(16)33-24/h3-14H,1-2H3,(H,27,29)
• InChIKey: RZOZXSQKFGZRSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-N-[2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 7-methoxy-N-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]-1-benzofuran-2-carboxamide

Database IDs

• PubChem SID: 164276939
• PubChem CID: 42507148

CALCULATED PROPERTIES

• Acid pKa: 9.259648
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8229802
• LogD (pH = 7.4): 3.817392
• Log P: 3.823052
• Molar Refractivity: 124.1497 cm^3
• Polarizability: 47.29912 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds