N-[2-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-6-yl]-7-methoxy-1-benzofuran-2-carboxamide

• ChemBase ID: 220828
• Molecular Formular: C27H21NO7
• Molecular Mass: 471.45814
• Monoisotopic Mass: 471.13180202
• SMILES: c1(oc2c(c1)cccc2OC)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)c(OC)ccc2
• InChI: InChI=1S/C27H21NO7/c1-31-21-9-7-15(11-24(21)33-3)23-14-19(29)18-13-17(8-10-20(18)34-23)28-27(30)25-12-16-5-4-6-22(32-2)26(16)35-25/h4-14H,1-3H3,(H,28,30)
• InChIKey: QWRASIILNXIZQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-6-yl]-7-methoxy-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)-4-oxochromen-6-yl]-7-methoxy-1-benzofuran-2-carboxamide

Database IDs

• PubChem SID: 164276738
• PubChem CID: 42506893

CALCULATED PROPERTIES

• Acid pKa: 9.259571
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.665309
• LogD (pH = 7.4): 3.6597197
• Log P: 3.6653807
• Molar Refractivity: 130.6129 cm^3
• Polarizability: 49.823406 Å^3
• Polar Surface Area: 96.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds