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850881-86-6 molecular structure
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4-(4-fluorophenyl)-7-hydroxy-2H-chromen-2-one

ChemBase ID: 796537
Molecular Formular: C15H9FO3
Molecular Mass: 256.2285632
Monoisotopic Mass: 256.05357237
SMILES and InChIs

SMILES:
c1c(cc2oc(=O)cc(c2c1)c1ccc(cc1)F)O
Canonical SMILES:
Fc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)O
InChI:
InChI=1S/C15H9FO3/c16-10-3-1-9(2-4-10)13-8-15(18)19-14-7-11(17)5-6-12(13)14/h1-8,17H
InChIKey:
IFZWARQDKMDZNE-UHFFFAOYSA-N

Cite this record

CBID:796537 http://www.chembase.cn/molecule-796537.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-fluorophenyl)-7-hydroxy-2H-chromen-2-one
IUPAC Traditional name
4-(4-fluorophenyl)-7-hydroxychromen-2-one
Synonyms
4-(4-Fluorophenyl)-7-hydroxy-2H-chroMen-2-one
CAS Number
850881-86-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O3258 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O3258 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.720494  H Acceptors
H Donor LogD (pH = 5.5) 3.0531054 
LogD (pH = 7.4) 2.8873153  Log P 3.0556948 
Molar Refractivity 77.2986 cm3 Polarizability 25.560356 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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