4-butyl-7-(2-oxo-2-phenylethoxy)-2H-chromen-2-one

• ChemBase ID: 189195
• Molecular Formular: C21H20O4
• Molecular Mass: 336.3811
• Monoisotopic Mass: 336.13615912
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)c1ccccc1)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)c1ccccc1
• InChI: InChI=1S/C21H20O4/c1-2-3-7-16-12-21(23)25-20-13-17(10-11-18(16)20)24-14-19(22)15-8-5-4-6-9-15/h4-6,8-13H,2-3,7,14H2,1H3
• InChIKey: GWTDTAKAGUOIEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-7-(2-oxo-2-phenylethoxy)-2H-chromen-2-one
• IUPAC Traditional name: 4-butyl-7-(2-oxo-2-phenylethoxy)chromen-2-one

Database IDs

• PubChem SID: 164245105
• PubChem CID: 1637054

CALCULATED PROPERTIES

• Acid pKa: 16.68738
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.491011
• LogD (pH = 7.4): 4.491011
• Log P: 4.491011
• Molar Refractivity: 95.9985 cm^3
• Polarizability: 37.065536 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds