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84858-65-1 molecular structure
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7-hydroxy-3-phenyl-2-(trifluoromethyl)-4H-chromen-4-one

ChemBase ID: 230159
Molecular Formular: C16H9F3O3
Molecular Mass: 306.2360696
Monoisotopic Mass: 306.05037881
SMILES and InChIs

SMILES:
c1(c(c(=O)c2c(o1)cc(cc2)O)c1ccccc1)C(F)(F)F
Canonical SMILES:
Oc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C(F)(F)F
InChI:
InChI=1S/C16H9F3O3/c17-16(18,19)15-13(9-4-2-1-3-5-9)14(21)11-7-6-10(20)8-12(11)22-15/h1-8,20H
InChIKey:
IPYFSMBIYHJJOL-UHFFFAOYSA-N

Cite this record

CBID:230159 http://www.chembase.cn/molecule-230159.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-hydroxy-3-phenyl-2-(trifluoromethyl)-4H-chromen-4-one
IUPAC Traditional name
7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
Synonyms
7-Hydroxy-3-phenyl-2-trifluoromethyl-chromen-4-one
CAS Number
84858-65-1
MDL Number
MFCD01085026
PubChem SID
164286069
PubChem CID
5346920

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-03236 external link Add to cart Please log in.
Data Source Data ID
PubChem 5346920 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.432469  H Acceptors
H Donor LogD (pH = 5.5) 3.7867346 
LogD (pH = 7.4) 2.8497248  Log P 3.834364 
Molar Refractivity 74.2417 cm3 Polarizability 26.99884 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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