N-[2-(6,8-dimethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 218418
• 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)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(=O)o2)c1oc2c(c1NC(=O)c1ccc3c(c1)OCO3)cccc2
• InChI: InChI=1S/C27H19NO6/c1-14-9-15(2)25-18(10-14)19(12-23(29)34-25)26-24(17-5-3-4-6-20(17)33-26)28-27(30)16-7-8-21-22(11-16)32-13-31-21/h3-12H,13H2,1-2H3,(H,28,30)
• InChIKey: CHKBIHWZBQAJEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6,8-dimethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[2-(6,8-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2H-1,3-benzodioxole-5-carboxamide

Database IDs

• PubChem SID: 164274328
• PubChem CID: 16408385

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 8.156048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0367336
• LogD (pH = 7.4): 4.9712477
• Log P: 5.037644
• Molar Refractivity: 135.2027 cm^3
• Polarizability: 48.264477 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds