2-hydroxy-3-[3-(4-{[4-(trifluoromethyl)phenyl]methoxy}phenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4H-chromen-4-one

• ChemBase ID: 127437
• Molecular Formular: C33H25F3O4
• Molecular Mass: 542.5444096
• Monoisotopic Mass: 542.17049394
• SMILES: C1C(Cc2ccccc2C1c1c(oc2ccccc2c1=O)O)c1ccc(cc1)OCc1ccc(cc1)C(F)(F)F
• Canonical SMILES: Oc1oc2ccccc2c(=O)c1C1CC(Cc2c1cccc2)c1ccc(cc1)OCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,38H,17-19H2
• InChIKey: OWUZCVPRFKSBRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-[3-(4-{[4-(trifluoromethyl)phenyl]methoxy}phenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4H-chromen-4-one
• IUPAC Traditional name: flocoumafen
• Synonyms: Flocoumafen

Database IDs

• CAS Number: 90035-08-8
• PubChem SID: 162221758
• PubChem CID: 54698175; 91748
• KEGG ID: C18696
• Wikipedia Title: Flocoumafen

CALCULATED PROPERTIES

• Acid pKa: 7.952052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 8.424611
• LogD (pH = 7.4): 8.318795
• Log P: 8.426142
• Molar Refractivity: 155.7014 cm^3
• Polarizability: 54.931705 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false