dipotassium;carbanide;1,2-diethyl-3-fluoro-5-[2-fluoro-3-(2-methylbenzene-3-id-1-yl)phenyl]benzene;ethane;ethanone;(Z)-2-ethenylbut-2-en-1-one;1-ethenyl-1-ethylcyclopropane

C41H51F2K2O2-3 — CID 155723489

IUPACdipotassium;carbanide;1,2-diethyl-3-fluoro-5-[2-fluoro-3-(2-methylbenzene-3-id-1-yl)phenyl]benzene;ethane;ethanone;(Z)-2-ethenylbut-2-en-1-one;1-ethenyl-1-ethylcyclopropane
SMILESC=CC1(CC)CC1.C=[C-]/C([C-]=O)=C/C.CC.CCc1cc(-c2cccc(-c3ccc[c-]c3C)c2F)cc(F)c1CC.C[C-]=O.[CH3-].[K+].[K+]
InChIInChI=1S/C23H21F2.C7H12.C6H6O.C2H3O.C2H6.CH3.2K/c1-4-16-13-17(14-22(24)18(16)5-2)20-11-8-12-21(23(20)25)19-10-7-6-9-15(19)3;1-3-7(4-2)5-6-7;1-3-6(4-2)5-7;1-2-3;1-2;;;/h6-8,10-14H,4-5H2,1-3H3;3H,1,4-6H2,2H3;4H,1H2,2H3;1H3;1-2H3;1H3;;/q-1;;-2;-1;;-1;2*+1/b;;6-4-;;;;;
InChIKeyQGHQMSMNJUWBQA-SWNGWWALSA-N
MW692.05 g/mol
LogP5.53
Rot. Bonds8

About dipotassium;carbanide;1,2-diethyl-3-fluoro-5-[2-fluoro-3-(2-methylbenzene-3-id-1-yl)phenyl]benzene;ethane;ethanone;(Z)-2-ethenylbut-2-en-1-one;1-ethenyl-1-ethylcyclopropane

dipotassium;carbanide;1,2-diethyl-3-fluoro-5-[2-fluoro-3-(2-methylbenzene-3-id-1-yl)phenyl]benzene;ethane;ethanone;(Z)-2-ethenylbut-2-en-1-one;1-ethenyl-1-ethylcyclopropane (PubChem CID 155723489) has the molecular formula C41H51F2K2O2-3 and a molecular weight of 692.05 g/mol. Its IUPAC name is dipotassium;carbanide;1,2-diethyl-3-fluoro-5-[2-fluoro-3-(2-methylbenzene-3-id-1-yl)phenyl]benzene;ethane;ethanone;(Z)-2-ethenylbut-2-en-1-one;1-ethenyl-1-ethylcyclopropane.

Molecular Properties

Compound Namedipotassium;carbanide;1,2-diethyl-3-fluoro-5-[2-fluoro-3-(2-methylbenzene-3-id-1-yl)phenyl]benzene;ethane;ethanone;(Z)-2-ethenylbut-2-en-1-one;1-ethenyl-1-ethylcyclopropane
PubChem CID155723489
Molecular FormulaC41H51F2K2O2-3
Molecular Weight692.05 g/mol
Exact Mass691.31
IUPAC Namedipotassium;carbanide;1,2-diethyl-3-fluoro-5-[2-fluoro-3-(2-methylbenzene-3-id-1-yl)phenyl]benzene;ethane;ethanone;(Z)-2-ethenylbut-2-en-1-one;1-ethenyl-1-ethylcyclopropane
SMILESC=CC1(CC)CC1.C=[C-]/C([C-]=O)=C/C.CC.CCc1cc(-c2cccc(-c3ccc[c-]c3C)c2F)cc(F)c1CC.C[C-]=O.[CH3-].[K+].[K+]
InChIInChI=1S/C23H21F2.C7H12.C6H6O.C2H3O.C2H6.CH3.2K/c1-4-16-13-17(14-22(24)18(16)5-2)20-11-8-12-21(23(20)25)19-10-7-6-9-15(19)3;1-3-7(4-2)5-6-7;1-3-6(4-2)5-7;1-2-3;1-2;;;/h6-8,10-14H,4-5H2,1-3H3;3H,1,4-6H2,2H3;4H,1H2,2H3;1H3;1-2H3;1H3;;/q-1;;-2;-1;;-1;2*+1/b;;6-4-;;;;;
InChIKeyQGHQMSMNJUWBQA-SWNGWWALSA-N
XLogP5.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.05
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;carbanide;1,2-diethyl-3-fluoro-5-[2-fluoro-3-(2-methylbenzene-3-id-1-yl)phenyl]benzene;ethane;ethanone;(Z)-2-ethenylbut-2-en-1-one;1-ethenyl-1-ethylcyclopropane?
The IUPAC name of dipotassium;carbanide;1,2-diethyl-3-fluoro-5-[2-fluoro-3-(2-methylbenzene-3-id-1-yl)phenyl]benzene;ethane;ethanone;(Z)-2-ethenylbut-2-en-1-one;1-ethenyl-1-ethylcyclopropane (CID 155723489) is dipotassium;carbanide;1,2-diethyl-3-fluoro-5-[2-fluoro-3-(2-methylbenzene-3-id-1-yl)phenyl]benzene;ethane;ethanone;(Z)-2-ethenylbut-2-en-1-one;1-ethenyl-1-ethylcyclopropane.
What is the SMILES notation for dipotassium;carbanide;1,2-diethyl-3-fluoro-5-[2-fluoro-3-(2-methylbenzene-3-id-1-yl)phenyl]benzene;ethane;ethanone;(Z)-2-ethenylbut-2-en-1-one;1-ethenyl-1-ethylcyclopropane?
The canonical SMILES for dipotassium;carbanide;1,2-diethyl-3-fluoro-5-[2-fluoro-3-(2-methylbenzene-3-id-1-yl)phenyl]benzene;ethane;ethanone;(Z)-2-ethenylbut-2-en-1-one;1-ethenyl-1-ethylcyclopropane is C=CC1(CC)CC1.C=[C-]/C([C-]=O)=C/C.CC.CCc1cc(-c2cccc(-c3ccc[c-]c3C)c2F)cc(F)c1CC.C[C-]=O.[CH3-].[K+].[K+].
What is the InChIKey of dipotassium;carbanide;1,2-diethyl-3-fluoro-5-[2-fluoro-3-(2-methylbenzene-3-id-1-yl)phenyl]benzene;ethane;ethanone;(Z)-2-ethenylbut-2-en-1-one;1-ethenyl-1-ethylcyclopropane?
The InChIKey is QGHQMSMNJUWBQA-SWNGWWALSA-N. The full InChI is InChI=1S/C23H21F2.C7H12.C6H6O.C2H3O.C2H6.CH3.2K/c1-4-16-13-17(14-22(24)18(16)5-2)20-11-8-12-21(23(20)25)19-10-7-6-9-15(19)3;1-3-7(4-2)5-6-7;1-3-6(4-2)5-7;1-2-3;1-2;;;/h6-8,10-14H,4-5H2,1-3H3;3H,1,4-6H2,2H3;4H,1H2,2H3;1H3;1-2H3;1H3;;/q-1;;-2;-1;;-1;2*+1/b;;6-4-;;;;;.
What are the key properties of dipotassium;carbanide;1,2-diethyl-3-fluoro-5-[2-fluoro-3-(2-methylbenzene-3-id-1-yl)phenyl]benzene;ethane;ethanone;(Z)-2-ethenylbut-2-en-1-one;1-ethenyl-1-ethylcyclopropane?
dipotassium;carbanide;1,2-diethyl-3-fluoro-5-[2-fluoro-3-(2-methylbenzene-3-id-1-yl)phenyl]benzene;ethane;ethanone;(Z)-2-ethenylbut-2-en-1-one;1-ethenyl-1-ethylcyclopropane has a molecular weight of 692.05 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;carbanide;1,2-diethyl-3-fluoro-5-[2-fluoro-3-(2-methylbenzene-3-id-1-yl)phenyl]benzene;ethane;ethanone;(Z)-2-ethenylbut-2-en-1-one;1-ethenyl-1-ethylcyclopropane is sourced from PubChem (CID 155723489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).