3,4-dimethoxy-N-{2-[2-oxo-6-(propan-2-yl)-2H-chromen-4-yl]-1-benzofuran-3-yl}benzamide

• ChemBase ID: 216209
• Molecular Formular: C29H25NO6
• Molecular Mass: 483.5119
• Monoisotopic Mass: 483.16818753
• SMILES: c1(c(NC(=O)c2cc(c(cc2)OC)OC)c2c(o1)cccc2)c1c2c(oc(=O)c1)ccc(c2)C(C)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Nc1c2ccccc2oc1c1cc(=O)oc2c1cc(cc2)C(C)C
• InChI: InChI=1S/C29H25NO6/c1-16(2)17-9-11-23-20(13-17)21(15-26(31)35-23)28-27(19-7-5-6-8-22(19)36-28)30-29(32)18-10-12-24(33-3)25(14-18)34-4/h5-16H,1-4H3,(H,30,32)
• InChIKey: FHYDMLTZKABFHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxy-N-{2-[2-oxo-6-(propan-2-yl)-2H-chromen-4-yl]-1-benzofuran-3-yl}benzamide
• IUPAC Traditional name: N-[2-(6-isopropyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-3,4-dimethoxybenzamide

Database IDs

• PubChem SID: 164272119
• PubChem CID: 16406635

CALCULATED PROPERTIES

• Acid pKa: 8.199231
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.31641
• LogD (pH = 7.4): 5.256659
• Log P: 5.317234
• Molar Refractivity: 146.4706 cm^3
• Polarizability: 52.75307 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds