1-(7-methoxy-2-oxo-2H-chromen-6-yl)-3-methylbutane-1,2-dione

• ChemBase ID: 304883
• Molecular Formular: C15H14O5
• Molecular Mass: 274.26866
• Monoisotopic Mass: 274.08412355
• SMILES: c1(c(cc2c(c1)ccc(=O)o2)OC)C(=O)C(=O)C(C)C
• Canonical SMILES: COc1cc2oc(=O)ccc2cc1C(=O)C(=O)C(C)C
• InChI: InChI=1S/C15H14O5/c1-8(2)14(17)15(18)10-6-9-4-5-13(16)20-11(9)7-12(10)19-3/h4-8H,1-3H3
• InChIKey: LLRDQHUKVOCOMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-methoxy-2-oxo-2H-chromen-6-yl)-3-methylbutane-1,2-dione
• IUPAC Traditional name: 1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutane-1,2-dione
• Synonyms: BBP01210

CALCULATED PROPERTIES

• Acid pKa: 18.003414
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7160776
• LogD (pH = 7.4): 2.7160776
• Log P: 2.7160776
• Molar Refractivity: 72.962 cm^3
• Polarizability: 27.583569 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder