butyl 2-{[4-oxo-3-phenoxy-2-(trifluoromethyl)-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 187970
• Molecular Formular: C22H19F3O6
• Molecular Mass: 436.3778696
• Monoisotopic Mass: 436.11337299
• SMILES: c1(c(c(=O)c2c(o1)cc(OCC(=O)OCCCC)cc2)Oc1ccccc1)C(F)(F)F
• Canonical SMILES: CCCCOC(=O)COc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C22H19F3O6/c1-2-3-11-28-18(26)13-29-15-9-10-16-17(12-15)31-21(22(23,24)25)20(19(16)27)30-14-7-5-4-6-8-14/h4-10,12H,2-3,11,13H2,1H3
• InChIKey: JFYBSQMGTNADNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-{[4-oxo-3-phenoxy-2-(trifluoromethyl)-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: butyl 2-{[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164243880
• PubChem CID: 1773927

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.8169746
• LogD (pH = 7.4): 4.8169746
• Log P: 4.8169746
• Molar Refractivity: 105.2265 cm^3
• Polarizability: 39.558304 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds