2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]-N-(2-oxo-2H-chromen-6-yl)acetamide

• ChemBase ID: 218750
• Molecular Formular: C24H21NO6
• Molecular Mass: 419.42664
• Monoisotopic Mass: 419.1368874
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C24H21NO6/c1-3-4-15-12-23(28)31-24-14(2)19(9-7-18(15)24)29-13-21(26)25-17-6-8-20-16(11-17)5-10-22(27)30-20/h5-12H,3-4,13H2,1-2H3,(H,25,26)
• InChIKey: IEFKQCZLJSHWRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]-N-(2-oxo-2H-chromen-6-yl)acetamide
• IUPAC Traditional name: 2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]-N-(2-oxochromen-6-yl)acetamide

Database IDs

• PubChem SID: 164274660
• PubChem CID: 16408699

CALCULATED PROPERTIES

• Acid pKa: 12.62453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0500407
• LogD (pH = 7.4): 4.0500383
• Log P: 4.0500407
• Molar Refractivity: 116.3895 cm^3
• Polarizability: 43.52659 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds