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

• ChemBase ID: 182255
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)C)C
• Canonical SMILES: CC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C13H12O4/c1-8-5-13(15)17-12-6-10(3-4-11(8)12)16-7-9(2)14/h3-6H,7H2,1-2H3
• InChIKey: DNFXKSUGBAZZSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 68454-18-2
• MDL Number: MFCD00848918
• PubChem SID: 164238165
• PubChem CID: 879361

CALCULATED PROPERTIES

• Acid pKa: 18.2752
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7326918
• LogD (pH = 7.4): 1.7326918
• Log P: 1.7326918
• Molar Refractivity: 61.9295 cm^3
• Polarizability: 23.828285 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds