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90035-08-8 molecular structure
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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 and InChIs

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

Cite this record

CBID:127437 http://www.chembase.cn/molecule-127437.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
90035-08-8
PubChem SID
162221758
PubChem CID
54698175
91748
KEGG ID
C18696
Wikipedia Title
Flocoumafen

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.952052  H Acceptors
H Donor LogD (pH = 5.5) 8.424611 
LogD (pH = 7.4) 8.318795  Log P 8.426142 
Molar Refractivity 155.7014 cm3 Polarizability 54.931705 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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