5-hydroxy-7-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]-2-phenyl-4H-chromen-4-one

• ChemBase ID: 218120
• Molecular Formular: C21H19NO5
• Molecular Mass: 365.37926
• Monoisotopic Mass: 365.12632271
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N1CCCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC1)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C21H19NO5/c23-16-10-15(26-13-20(25)22-8-4-5-9-22)11-19-21(16)17(24)12-18(27-19)14-6-2-1-3-7-14/h1-3,6-7,10-12,23H,4-5,8-9,13H2
• InChIKey: DWOXBTUWGVPBLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-7-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 5-hydroxy-7-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]-2-phenylchromen-4-one

Database IDs

• PubChem SID: 164274030
• PubChem CID: 16408098

CALCULATED PROPERTIES

• Acid pKa: 8.548712
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6799538
• LogD (pH = 7.4): 2.6507962
• Log P: 2.6803389
• Molar Refractivity: 100.6565 cm^3
• Polarizability: 38.092125 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds