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

• ChemBase ID: 197580
• Molecular Formular: C22H19F3O5
• Molecular Mass: 420.3784696
• Monoisotopic Mass: 420.11845837
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(C(F)(F)F)ccc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H19F3O5/c1-12-16-7-8-18(29-11-14-5-4-6-15(9-14)22(23,24)25)13(2)20(16)30-21(27)17(12)10-19(26)28-3/h4-9H,10-11H2,1-3H3
• InChIKey: RZLONORSWULDMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253490
• PubChem CID: 1751342

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7065973
• LogD (pH = 7.4): 4.7065973
• Log P: 4.7065973
• Molar Refractivity: 103.3139 cm^3
• Polarizability: 38.813873 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds