5-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)phenyl]-1,4-dimethylpyridin-2-one

C25H22FNO3 — CID 157459389

IUPAC5-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)phenyl]-1,4-dimethylpyridin-2-one
SMILESC#CC(=O)Cc1cccc(Oc2c(C)cc(F)cc2C)c1-c1cn(C)c(=O)cc1C
InChIInChI=1S/C25H22FNO3/c1-6-20(28)13-18-8-7-9-22(30-25-16(3)10-19(26)11-17(25)4)24(18)21-14-27(5)23(29)12-15(21)2/h1,7-12,14H,13H2,2-5H3
InChIKeyBTTAKFHUFODEHP-UHFFFAOYSA-N
MW403.45 g/mol
LogP4.65
Rot. Bonds5

About 5-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)phenyl]-1,4-dimethylpyridin-2-one

5-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)phenyl]-1,4-dimethylpyridin-2-one (PubChem CID 157459389) has the molecular formula C25H22FNO3 and a molecular weight of 403.45 g/mol. Its IUPAC name is 5-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)phenyl]-1,4-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)phenyl]-1,4-dimethylpyridin-2-one
PubChem CID157459389
Molecular FormulaC25H22FNO3
Molecular Weight403.45 g/mol
Exact Mass403.16
IUPAC Name5-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)phenyl]-1,4-dimethylpyridin-2-one
SMILESC#CC(=O)Cc1cccc(Oc2c(C)cc(F)cc2C)c1-c1cn(C)c(=O)cc1C
InChIInChI=1S/C25H22FNO3/c1-6-20(28)13-18-8-7-9-22(30-25-16(3)10-19(26)11-17(25)4)24(18)21-14-27(5)23(29)12-15(21)2/h1,7-12,14H,13H2,2-5H3
InChIKeyBTTAKFHUFODEHP-UHFFFAOYSA-N
XLogP4.65
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)phenyl]-1,4-dimethylpyridin-2-one with MolForge

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Related Compounds

4-[2-(ethenylsulfonylmethyl)-6-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-methylisoquinolin-1-one
CID 146822359
N-[3-(4-fluoro-2,6-dimethylphenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-ynamide
CID 146575456
4-[5-(4-fluoro-2,6-dimethylphenoxy)-1-(3-fluoropropyl)-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 163273930
5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-4-[4-(pyrrolidine-1-carbonyl)cyclohexyl]oxypyridin-2-one
CID 153294784
2-[4-bromo-5-(4-fluoro-2,6-dimethylphenoxy)-2-oxo-1-pyridinyl]-N,N-dimethylacetamide
CID 175723620
4-bromo-5-[4-fluoro-2,6-bis(trideuteriomethyl)phenoxy]-1-methylpyridin-2-one
CID 172746972
4-[5-[4-fluoro-2,6-bis(trideuteriomethyl)phenoxy]-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 175723544
N-[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]morpholine-4-carboxamide
CID 177382072
1-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 167168507
4-[2-[(4-fluorophenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one
CID 149330749
N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-ynamide
CID 146575659
4-[5-(4-fluoro-2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbaldehyde;N,N',N'-trimethylethane-1,2-diamine
CID 163274079

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)phenyl]-1,4-dimethylpyridin-2-one?
The IUPAC name of 5-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)phenyl]-1,4-dimethylpyridin-2-one (CID 157459389) is 5-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)phenyl]-1,4-dimethylpyridin-2-one.
What is the SMILES notation for 5-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)phenyl]-1,4-dimethylpyridin-2-one?
The canonical SMILES for 5-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)phenyl]-1,4-dimethylpyridin-2-one is C#CC(=O)Cc1cccc(Oc2c(C)cc(F)cc2C)c1-c1cn(C)c(=O)cc1C.
What is the InChIKey of 5-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)phenyl]-1,4-dimethylpyridin-2-one?
The InChIKey is BTTAKFHUFODEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO3/c1-6-20(28)13-18-8-7-9-22(30-25-16(3)10-19(26)11-17(25)4)24(18)21-14-27(5)23(29)12-15(21)2/h1,7-12,14H,13H2,2-5H3.
What are the key properties of 5-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)phenyl]-1,4-dimethylpyridin-2-one?
5-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)phenyl]-1,4-dimethylpyridin-2-one has a molecular weight of 403.45 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)phenyl]-1,4-dimethylpyridin-2-one is sourced from PubChem (CID 157459389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).