methyl 2-{7-[2-(4-fluorophenyl)-2-oxoethoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase ID: 194319
• Molecular Formular: C22H19FO6
• Molecular Mass: 398.3810632
• Monoisotopic Mass: 398.11656655
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)c1ccc(cc1)F)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H19FO6/c1-12-16-8-9-19(28-11-18(24)14-4-6-15(23)7-5-14)13(2)21(16)29-22(26)17(12)10-20(25)27-3/h4-9H,10-11H2,1-3H3
• InChIKey: PPRDUFMOEPWFMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{7-[2-(4-fluorophenyl)-2-oxoethoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate
• IUPAC Traditional name: methyl 2-{7-[2-(4-fluorophenyl)-2-oxoethoxy]-4,8-dimethyl-2-oxochromen-3-yl}acetate

Database IDs

• PubChem SID: 164250229
• PubChem CID: 3666836

CALCULATED PROPERTIES

• Acid pKa: 16.74136
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4792001
• LogD (pH = 7.4): 3.4792001
• Log P: 3.4792001
• Molar Refractivity: 102.8457 cm^3
• Polarizability: 39.326748 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds