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

• ChemBase ID: 220977
• Molecular Formular: C26H19NO6
• Molecular Mass: 441.43216
• Monoisotopic Mass: 441.12123733
• SMILES: c1(cc(=O)c2c(o1)ccc(NC(=O)c1oc3c(c1)cccc3OC)c2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1cc(=O)c2c(o1)ccc(c2)NC(=O)c1cc2c(o1)c(OC)ccc2
• InChI: InChI=1S/C26H19NO6/c1-30-20-8-4-3-7-17(20)23-14-19(28)18-13-16(10-11-21(18)32-23)27-26(29)24-12-15-6-5-9-22(31-2)25(15)33-24/h3-14H,1-2H3,(H,27,29)
• InChIKey: RRFFOAOFMOAKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276887
• PubChem CID: 42507083

CALCULATED PROPERTIES

• Acid pKa: 9.258324
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.82298
• LogD (pH = 7.4): 3.817375
• Log P: 3.823052
• Molar Refractivity: 124.1497 cm^3
• Polarizability: 47.30161 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