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

• ChemBase ID: 219033
• Molecular Formular: C28H23NO6
• Molecular Mass: 469.48532
• Monoisotopic Mass: 469.15253746
• SMILES: c1(c(NC(=O)c2cc(cc(c2)OC)OC)c2c(o1)cccc2)c1c2c(oc(=O)c1)c(cc(c2)C)C
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)Nc1c2ccccc2oc1c1cc(=O)oc2c1cc(C)cc2C
• InChI: InChI=1S/C28H23NO6/c1-15-9-16(2)26-21(10-15)22(14-24(30)35-26)27-25(20-7-5-6-8-23(20)34-27)29-28(31)17-11-18(32-3)13-19(12-17)33-4/h5-14H,1-4H3,(H,29,31)
• InChIKey: RLBJESNTMXATIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274943
• PubChem CID: 16408960

CALCULATED PROPERTIES

• Acid pKa: 7.8717194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.097318
• LogD (pH = 7.4): 4.980015
• Log P: 5.0990677
• Molar Refractivity: 142.3622 cm^3
• Polarizability: 50.83566 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