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

• ChemBase ID: 212725
• Molecular Formular: C27H17F3O6
• Molecular Mass: 494.4154896
• Monoisotopic Mass: 494.09772292
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)cc(OCc1cc(C(F)(F)F)ccc1)cc2
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2)OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C27H17F3O6/c1-33-22-7-3-5-16-11-21(26(32)36-25(16)22)20-13-24(31)35-23-12-18(8-9-19(20)23)34-14-15-4-2-6-17(10-15)27(28,29)30/h2-13H,14H2,1H3
• InChIKey: YIPALCHWTXABGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268635
• PubChem CID: 4965729

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1957803
• LogD (pH = 7.4): 5.1957803
• Log P: 5.1957803
• Molar Refractivity: 124.2448 cm^3
• Polarizability: 46.3563 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds