3,4,5-trimethoxy-N-[2-(7-methyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]benzamide

• ChemBase ID: 216707
• Molecular Formular: C28H23NO7
• Molecular Mass: 485.48472
• Monoisotopic Mass: 485.14745208
• SMILES: c1(c(NC(=O)c2cc(c(c(c2)OC)OC)OC)c2c(o1)cccc2)c1c2c(oc(=O)c1)cc(cc2)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Nc1c2ccccc2oc1c1cc(=O)oc2c1ccc(c2)C
• InChI: InChI=1S/C28H23NO7/c1-15-9-10-17-19(14-24(30)35-21(17)11-15)26-25(18-7-5-6-8-20(18)36-26)29-28(31)16-12-22(32-2)27(34-4)23(13-16)33-3/h5-14H,1-4H3,(H,29,31)
• InChIKey: VTKYFQLBOVUYNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethoxy-N-[2-(7-methyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]benzamide
• IUPAC Traditional name: 3,4,5-trimethoxy-N-[2-(7-methyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]benzamide

Database IDs

• PubChem SID: 164272617
• PubChem CID: 16406942

CALCULATED PROPERTIES

• Acid pKa: 8.073206
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.426874
• LogD (pH = 7.4): 4.3489604
• Log P: 4.427975
• Molar Refractivity: 143.7842 cm^3
• Polarizability: 51.595127 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