ethane;(Z)-1-(4-fluoro-2-hydroxyphenyl)-2-methylbut-2-en-1-one;2-methylpropane

C17H27FO2 — CID 156877784

IUPACethane;(Z)-1-(4-fluoro-2-hydroxyphenyl)-2-methylbut-2-en-1-one;2-methylpropane
SMILESC/C=C(/C)C(=O)c1ccc(F)cc1O.CC.CC(C)C
InChIInChI=1S/C11H11FO2.C4H10.C2H6/c1-3-7(2)11(14)9-5-4-8(12)6-10(9)13;1-4(2)3;1-2/h3-6,13H,1-2H3;4H,1-3H3;1-2H3/b7-3-;;
InChIKeyWSNGDYSCHPHQBF-NAMRTZQUSA-N
MW282.40 g/mol
LogP5.37
Rot. Bonds2

About ethane;(Z)-1-(4-fluoro-2-hydroxyphenyl)-2-methylbut-2-en-1-one;2-methylpropane

ethane;(Z)-1-(4-fluoro-2-hydroxyphenyl)-2-methylbut-2-en-1-one;2-methylpropane (PubChem CID 156877784) has the molecular formula C17H27FO2 and a molecular weight of 282.40 g/mol. Its IUPAC name is ethane;(Z)-1-(4-fluoro-2-hydroxyphenyl)-2-methylbut-2-en-1-one;2-methylpropane.

Molecular Properties

Compound Nameethane;(Z)-1-(4-fluoro-2-hydroxyphenyl)-2-methylbut-2-en-1-one;2-methylpropane
PubChem CID156877784
Molecular FormulaC17H27FO2
Molecular Weight282.40 g/mol
Exact Mass282.20
IUPAC Nameethane;(Z)-1-(4-fluoro-2-hydroxyphenyl)-2-methylbut-2-en-1-one;2-methylpropane
SMILESC/C=C(/C)C(=O)c1ccc(F)cc1O.CC.CC(C)C
InChIInChI=1S/C11H11FO2.C4H10.C2H6/c1-3-7(2)11(14)9-5-4-8(12)6-10(9)13;1-4(2)3;1-2/h3-6,13H,1-2H3;4H,1-3H3;1-2H3/b7-3-;;
InChIKeyWSNGDYSCHPHQBF-NAMRTZQUSA-N
XLogP5.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.40
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(4-fluoro-2-hydroxyphenyl)methanone
CID 125469613
N-(2-bromopropyl)-4-fluoro-2-hydroxy-N-methylbenzamide
CID 107016758
ethane;5-fluoro-2-prop-1-en-2-ylphenol
CID 142945481
N-(1-bromobutan-2-yl)-4-fluoro-2-hydroxybenzamide
CID 107016853
N-[1-(diethylamino)propan-2-yl]-4-fluoro-2-hydroxybenzamide
CID 103829876
4-fluoro-2-hydroxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 113346483
4-fluoro-2-hydroxy-N-(2-methoxypropyl)benzamide
CID 102737733
4-fluoro-2-hydroxy-N-[3-(2-methylpropanoylamino)propyl]benzamide
CID 86814360
4-fluoro-2-hydroxy-N-(4-methylpentyl)benzamide
CID 103829717
N-[1-(ethylamino)-1-oxopropan-2-yl]-4-fluoro-2-hydroxybenzamide
CID 113304525
4-fluoro-N-hexan-2-yl-2-hydroxybenzamide
CID 107015212
methyl 2-[(4-fluoro-2-hydroxybenzoyl)amino]propanoate
CID 107015165

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-1-(4-fluoro-2-hydroxyphenyl)-2-methylbut-2-en-1-one;2-methylpropane?
The IUPAC name of ethane;(Z)-1-(4-fluoro-2-hydroxyphenyl)-2-methylbut-2-en-1-one;2-methylpropane (CID 156877784) is ethane;(Z)-1-(4-fluoro-2-hydroxyphenyl)-2-methylbut-2-en-1-one;2-methylpropane.
What is the SMILES notation for ethane;(Z)-1-(4-fluoro-2-hydroxyphenyl)-2-methylbut-2-en-1-one;2-methylpropane?
The canonical SMILES for ethane;(Z)-1-(4-fluoro-2-hydroxyphenyl)-2-methylbut-2-en-1-one;2-methylpropane is C/C=C(/C)C(=O)c1ccc(F)cc1O.CC.CC(C)C.
What is the InChIKey of ethane;(Z)-1-(4-fluoro-2-hydroxyphenyl)-2-methylbut-2-en-1-one;2-methylpropane?
The InChIKey is WSNGDYSCHPHQBF-NAMRTZQUSA-N. The full InChI is InChI=1S/C11H11FO2.C4H10.C2H6/c1-3-7(2)11(14)9-5-4-8(12)6-10(9)13;1-4(2)3;1-2/h3-6,13H,1-2H3;4H,1-3H3;1-2H3/b7-3-;;.
What are the key properties of ethane;(Z)-1-(4-fluoro-2-hydroxyphenyl)-2-methylbut-2-en-1-one;2-methylpropane?
ethane;(Z)-1-(4-fluoro-2-hydroxyphenyl)-2-methylbut-2-en-1-one;2-methylpropane has a molecular weight of 282.40 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-1-(4-fluoro-2-hydroxyphenyl)-2-methylbut-2-en-1-one;2-methylpropane is sourced from PubChem (CID 156877784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).