4-(2-oxo-2H-chromen-3-yl)-7-{[3-(trifluoromethyl)phenyl]methoxy}-2H-chromen-2-one

• ChemBase ID: 206477
• Molecular Formular: C26H15F3O5
• Molecular Mass: 464.3895096
• Monoisotopic Mass: 464.08715824
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(OCc1cc(C(F)(F)F)ccc1)cc2
• Canonical SMILES: O=c1oc2cc(OCc3cccc(c3)C(F)(F)F)ccc2c(c1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C26H15F3O5/c27-26(28,29)17-6-3-4-15(10-17)14-32-18-8-9-19-20(13-24(30)33-23(19)12-18)21-11-16-5-1-2-7-22(16)34-25(21)31/h1-13H,14H2
• InChIKey: LFDSOMDGEINFND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxo-2H-chromen-3-yl)-7-{[3-(trifluoromethyl)phenyl]methoxy}-2H-chromen-2-one
• IUPAC Traditional name: 4-(2-oxochromen-3-yl)-7-{[3-(trifluoromethyl)phenyl]methoxy}chromen-2-one

Database IDs

• PubChem SID: 164262387
• PubChem CID: 1775687

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3534513
• LogD (pH = 7.4): 5.3534513
• Log P: 5.3534513
• Molar Refractivity: 117.7816 cm^3
• Polarizability: 43.80205 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds