4-ethyl-7-[2-(4-fluorophenyl)-2-oxoethoxy]-2H-chromen-2-one

• ChemBase ID: 187571
• Molecular Formular: C19H15FO4
• Molecular Mass: 326.3184032
• Monoisotopic Mass: 326.09543718
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)c1ccc(cc1)F)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H15FO4/c1-2-12-9-19(22)24-18-10-15(7-8-16(12)18)23-11-17(21)13-3-5-14(20)6-4-13/h3-10H,2,11H2,1H3
• InChIKey: RJQISJJJIXFBTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-7-[2-(4-fluorophenyl)-2-oxoethoxy]-2H-chromen-2-one
• IUPAC Traditional name: 4-ethyl-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one

Database IDs

• PubChem SID: 164243481
• PubChem CID: 854922

CALCULATED PROPERTIES

• Acid pKa: 16.737764
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.744576
• LogD (pH = 7.4): 3.744576
• Log P: 3.744576
• Molar Refractivity: 87.0129 cm^3
• Polarizability: 33.0618 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds