4-ethyl-7-[(3-oxobutan-2-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 311460
• Molecular Formular: C15H16O4
• Molecular Mass: 260.28514
• Monoisotopic Mass: 260.10485899
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(C(=O)C)C
• InChI: InChI=1S/C15H16O4/c1-4-11-7-15(17)19-14-8-12(5-6-13(11)14)18-10(3)9(2)16/h5-8,10H,4H2,1-3H3
• InChIKey: QRPCBZXHJWLZKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-7-[(3-oxobutan-2-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 4-ethyl-7-[(3-oxobutan-2-yl)oxy]chromen-2-one
• Synonyms: 4-ethyl-7-(1-methyl-2-oxopropoxy)-2H-chromen-2-one

Database IDs

• CAS Number: 314742-28-4
• MDL Number: MFCD02080209

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7460246
• LogD (pH = 7.4): 2.7460246
• Log P: 2.7460246
• Molar Refractivity: 71.0244 cm^3
• Polarizability: 27.501038 Å^3
• Polar Surface Area: 52.6 Å^2