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

• ChemBase ID: 218733
• Molecular Formular: C28H21NO5
• Molecular Mass: 451.47004
• Monoisotopic Mass: 451.14197278
• SMILES: c1(c(NC(=O)c2c(OC)cccc2)c2c(o1)cccc2)c1c2c(oc(=O)c1)cc1c(c2)CCC1
• Canonical SMILES: COc1ccccc1C(=O)Nc1c2ccccc2oc1c1cc(=O)oc2c1cc1CCCc1c2
• InChI: InChI=1S/C28H21NO5/c1-32-22-11-4-3-10-19(22)28(31)29-26-18-9-2-5-12-23(18)34-27(26)21-15-25(30)33-24-14-17-8-6-7-16(17)13-20(21)24/h2-5,9-15H,6-8H2,1H3,(H,29,31)
• InChIKey: UCNVNCBNKXSICJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274643
• PubChem CID: 16408684

CALCULATED PROPERTIES

• Acid pKa: 7.7345066
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.235184
• LogD (pH = 7.4): 5.082268
• Log P: 5.2375817
• Molar Refractivity: 138.6978 cm^3
• Polarizability: 49.431744 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds