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

• ChemBase ID: 221013
• Molecular Formular: C25H17NO5
• Molecular Mass: 411.40618
• Monoisotopic Mass: 411.11067265
• SMILES: c1(oc2c(c1)cccc2)C(=O)Nc1cc2c(=O)cc(oc2cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(o1)ccc(c2)NC(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C25H17NO5/c1-29-18-9-6-15(7-10-18)23-14-20(27)19-13-17(8-11-22(19)31-23)26-25(28)24-12-16-4-2-3-5-21(16)30-24/h2-14H,1H3,(H,26,28)
• InChIKey: FSDAWCPVBDWVJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276923
• PubChem CID: 42507132

CALCULATED PROPERTIES

• Acid pKa: 9.088899
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9806168
• LogD (pH = 7.4): 3.9723659
• Log P: 3.9807231
• Molar Refractivity: 117.6865 cm^3
• Polarizability: 44.777294 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds