N-[2-(6-ethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 217922
• Molecular Formular: C27H19NO6
• Molecular Mass: 453.44286
• Monoisotopic Mass: 453.12123733
• SMILES: c1(c(NC(=O)c2cc3c(OCO3)cc2)c2c(o1)cccc2)c1c2c(oc(=O)c1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(=O)o2)c1oc2c(c1NC(=O)c1ccc3c(c1)OCO3)cccc2
• InChI: InChI=1S/C27H19NO6/c1-2-15-7-9-21-18(11-15)19(13-24(29)33-21)26-25(17-5-3-4-6-20(17)34-26)28-27(30)16-8-10-22-23(12-16)32-14-31-22/h3-13H,2,14H2,1H3,(H,28,30)
• InChIKey: SOTCZDHAGUUQPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-ethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[2-(6-ethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2H-1,3-benzodioxole-5-carboxamide

Database IDs

• PubChem SID: 164273832
• PubChem CID: 16407911

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.902412
• Log P: 4.968791
• Molar Refractivity: 134.7625 cm^3
• Polarizability: 48.339413 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.156166
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.967881

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds