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

• ChemBase ID: 220703
• Molecular Formular: C26H19NO6
• Molecular Mass: 441.43216
• Monoisotopic Mass: 441.12123733
• SMILES: c1(oc2c(c1)cccc2)C(=O)Nc1cc2c(=O)cc(oc2cc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc(=O)c2c(o1)ccc(c2)NC(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C26H19NO6/c1-30-22-9-7-16(11-24(22)31-2)23-14-19(28)18-13-17(8-10-21(18)33-23)27-26(29)25-12-15-5-3-4-6-20(15)32-25/h3-14H,1-2H3,(H,27,29)
• InChIKey: DQQOXOBZOFDENZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276613
• PubChem CID: 42506719

CALCULATED PROPERTIES

• Acid pKa: 9.088821
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8229456
• LogD (pH = 7.4): 3.8146932
• Log P: 3.823052
• Molar Refractivity: 124.1497 cm^3
• Polarizability: 47.29533 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