4-ethyl-7-(2-oxopropoxy)-2H-chromen-2-one

• ChemBase ID: 311471
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)C
• InChI: InChI=1S/C14H14O4/c1-3-10-6-14(16)18-13-7-11(4-5-12(10)13)17-8-9(2)15/h4-7H,3,8H2,1-2H3
• InChIKey: APFOUMJDLIKXAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-7-(2-oxopropoxy)-2H-chromen-2-one
• IUPAC Traditional name: 4-ethyl-7-(2-oxopropoxy)chromen-2-one
• Synonyms: 4-ethyl-7-(2-oxopropoxy)-2H-chromen-2-one

Database IDs

• CAS Number: 307546-48-1
• MDL Number: MFCD02080208

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1772604
• LogD (pH = 7.4): 2.1772604
• Log P: 2.1772604
• Molar Refractivity: 66.5305 cm^3
• Polarizability: 25.664017 Å^3
• Polar Surface Area: 52.6 Å^2