ethyl 3-(4,8-dimethyl-2-oxo-7-{[3-(trifluoromethyl)phenyl]methoxy}-2H-chromen-3-yl)propanoate

• ChemBase ID: 195859
• Molecular Formular: C24H23F3O5
• Molecular Mass: 448.4316296
• Monoisotopic Mass: 448.1497585
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(C(F)(F)F)ccc1)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H23F3O5/c1-4-30-21(28)11-9-19-14(2)18-8-10-20(15(3)22(18)32-23(19)29)31-13-16-6-5-7-17(12-16)24(25,26)27/h5-8,10,12H,4,9,11,13H2,1-3H3
• InChIKey: KGIPHIXSOWJISH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4,8-dimethyl-2-oxo-7-{[3-(trifluoromethyl)phenyl]methoxy}-2H-chromen-3-yl)propanoate
• IUPAC Traditional name: ethyl 3-(4,8-dimethyl-2-oxo-7-{[3-(trifluoromethyl)phenyl]methoxy}chromen-3-yl)propanoate

Database IDs

• PubChem SID: 164251769
• PubChem CID: 1799543

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.507974
• LogD (pH = 7.4): 5.507974
• Log P: 5.507974
• Molar Refractivity: 112.6635 cm^3
• Polarizability: 42.456966 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds