N-(2-{2-oxo-2H,6H,7H,8H-cyclopenta[g]chromen-4-yl}-1-benzofuran-3-yl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 217754
• Molecular Formular: C28H19NO6
• Molecular Mass: 465.45356
• Monoisotopic Mass: 465.12123733
• SMILES: c1(c(NC(=O)c2cc3c(OCO3)cc2)c2c(o1)cccc2)c1c2c(oc(=O)c1)cc1c(c2)CCC1
• Canonical SMILES: O=c1oc2cc3CCCc3cc2c(c1)c1oc2c(c1NC(=O)c1ccc3c(c1)OCO3)cccc2
• InChI: InChI=1S/C28H19NO6/c30-25-13-20(19-10-15-4-3-5-16(15)11-23(19)34-25)27-26(18-6-1-2-7-21(18)35-27)29-28(31)17-8-9-22-24(12-17)33-14-32-22/h1-2,6-13H,3-5,14H2,(H,29,31)
• InChIKey: WKTRCSQUMRRJTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-oxo-2H,6H,7H,8H-cyclopenta[g]chromen-4-yl}-1-benzofuran-3-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-(2-{2-oxo-6H,7H,8H-cyclopenta[g]chromen-4-yl}-1-benzofuran-3-yl)-2H-1,3-benzodioxole-5-carboxamide

Database IDs

• PubChem SID: 164273664
• PubChem CID: 16407750

CALCULATED PROPERTIES

• Acid pKa: 8.157006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0175786
• LogD (pH = 7.4): 4.952225
• Log P: 5.0184865
• Molar Refractivity: 138.0015 cm^3
• Polarizability: 49.37497 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds