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164238362 molecular structure
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1-(5-butyl-2,4-dihydroxyphenyl)-2-(pyridin-2-yl)ethan-1-one

ChemBase ID: 182452
Molecular Formular: C17H19NO3
Molecular Mass: 285.33766
Monoisotopic Mass: 285.13649347
SMILES and InChIs

SMILES:
c1(C(=O)Cc2ncccc2)c(cc(c(c1)CCCC)O)O
Canonical SMILES:
CCCCc1cc(C(=O)Cc2ccccn2)c(cc1O)O
InChI:
InChI=1S/C17H19NO3/c1-2-3-6-12-9-14(17(21)11-15(12)19)16(20)10-13-7-4-5-8-18-13/h4-5,7-9,11,19,21H,2-3,6,10H2,1H3
InChIKey:
ABKKFERIXUERCT-UHFFFAOYSA-N

Cite this record

CBID:182452 http://www.chembase.cn/molecule-182452.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-butyl-2,4-dihydroxyphenyl)-2-(pyridin-2-yl)ethan-1-one
IUPAC Traditional name
1-(5-butyl-2,4-dihydroxyphenyl)-2-(pyridin-2-yl)ethanone
PubChem SID
164238362
PubChem CID
1753673

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1753673 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.106865  H Acceptors
H Donor LogD (pH = 5.5) 4.3930125 
LogD (pH = 7.4) 4.3454223  Log P 4.423408 
Molar Refractivity 81.4598 cm3 Polarizability 31.253004 Å3
Polar Surface Area 70.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Description
Keto/Enol Tautomers (~2:1) expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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