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

• ChemBase ID: 191131
• Molecular Formular: C24H17F3O4
• Molecular Mass: 426.3845896
• Monoisotopic Mass: 426.10789368
• SMILES: c1(c2c(oc(=O)c1)cc(OCc1cc(C(F)(F)F)ccc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H17F3O4/c1-29-18-7-5-16(6-8-18)21-13-23(28)31-22-12-19(9-10-20(21)22)30-14-15-3-2-4-17(11-15)24(25,26)27/h2-13H,14H2,1H3
• InChIKey: XAYRNDWSIHDHGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247041
• PubChem CID: 1637091

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.503537
• LogD (pH = 7.4): 5.503537
• Log P: 5.503537
• Molar Refractivity: 118.614 cm^3
• Polarizability: 40.906292 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds