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

• ChemBase ID: 196954
• Molecular Formular: C23H21F3O5
• Molecular Mass: 434.4050496
• Monoisotopic Mass: 434.13410843
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1cc(C(F)(F)F)ccc1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H21F3O5/c1-3-29-21(27)10-9-19-14(2)18-8-7-17(12-20(18)31-22(19)28)30-13-15-5-4-6-16(11-15)23(24,25)26/h4-8,11-12H,3,9-10,13H2,1-2H3
• InChIKey: HRFWQFDOSOJGQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252864
• PubChem CID: 1749988

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9945526
• LogD (pH = 7.4): 4.9945526
• Log P: 4.9945526
• Molar Refractivity: 107.6223 cm^3
• Polarizability: 40.70463 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds