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

• ChemBase ID: 218703
• Molecular Formular: C29H23NO6
• Molecular Mass: 481.49602
• Monoisotopic Mass: 481.15253746
• SMILES: c1(c(NC(=O)c2cc(cc(c2)OC)OC)c2c(o1)cccc2)c1c2c(oc(=O)c1)cc1c(c2)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)Nc1c2ccccc2oc1c1cc(=O)oc2c1cc1CCCc1c2
• InChI: InChI=1S/C29H23NO6/c1-33-19-10-18(11-20(14-19)34-2)29(32)30-27-21-8-3-4-9-24(21)36-28(27)23-15-26(31)35-25-13-17-7-5-6-16(17)12-22(23)25/h3-4,8-15H,5-7H2,1-2H3,(H,30,32)
• InChIKey: WFMIHRGLSBUVQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274613
• PubChem CID: 16408655

CALCULATED PROPERTIES

• Acid pKa: 7.8726783
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.078165
• LogD (pH = 7.4): 4.9610834
• Log P: 5.0799108
• Molar Refractivity: 145.161 cm^3
• Polarizability: 51.945522 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds