5-[2-[(E)-1-(2,4-difluorophenyl)but-1-enyl]-5-(ethylsulfinylmethyl)phenyl]-1-methyl-4-propan-2-ylpyridin-2-one

C28H31F2NO2S — CID 134514553

IUPAC5-[2-[(E)-1-(2,4-difluorophenyl)but-1-enyl]-5-(ethylsulfinylmethyl)phenyl]-1-methyl-4-propan-2-ylpyridin-2-one
SMILESCC/C=C(/c1ccc(F)cc1F)c1ccc(CS(=O)CC)cc1-c1cn(C)c(=O)cc1C(C)C
InChIInChI=1S/C28H31F2NO2S/c1-6-8-21(23-12-10-20(29)14-27(23)30)22-11-9-19(17-34(33)7-2)13-25(22)26-16-31(5)28(32)15-24(26)18(3)4/h8-16,18H,6-7,17H2,1-5H3/b21-8+
InChIKeyJLHJAVYMUPSIND-ODCIPOBUSA-N
MW483.62 g/mol
LogP6.56
Rot. Bonds8

About 5-[2-[(E)-1-(2,4-difluorophenyl)but-1-enyl]-5-(ethylsulfinylmethyl)phenyl]-1-methyl-4-propan-2-ylpyridin-2-one

5-[2-[(E)-1-(2,4-difluorophenyl)but-1-enyl]-5-(ethylsulfinylmethyl)phenyl]-1-methyl-4-propan-2-ylpyridin-2-one (PubChem CID 134514553) has the molecular formula C28H31F2NO2S and a molecular weight of 483.62 g/mol. Its IUPAC name is 5-[2-[(E)-1-(2,4-difluorophenyl)but-1-enyl]-5-(ethylsulfinylmethyl)phenyl]-1-methyl-4-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name5-[2-[(E)-1-(2,4-difluorophenyl)but-1-enyl]-5-(ethylsulfinylmethyl)phenyl]-1-methyl-4-propan-2-ylpyridin-2-one
PubChem CID134514553
Molecular FormulaC28H31F2NO2S
Molecular Weight483.62 g/mol
Exact Mass483.20
IUPAC Name5-[2-[(E)-1-(2,4-difluorophenyl)but-1-enyl]-5-(ethylsulfinylmethyl)phenyl]-1-methyl-4-propan-2-ylpyridin-2-one
SMILESCC/C=C(/c1ccc(F)cc1F)c1ccc(CS(=O)CC)cc1-c1cn(C)c(=O)cc1C(C)C
InChIInChI=1S/C28H31F2NO2S/c1-6-8-21(23-12-10-20(29)14-27(23)30)22-11-9-19(17-34(33)7-2)13-25(22)26-16-31(5)28(32)15-24(26)18(3)4/h8-16,18H,6-7,17H2,1-5H3/b21-8+
InChIKeyJLHJAVYMUPSIND-ODCIPOBUSA-N
XLogP6.56
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(+/-)-2-(Bis(4-fluorophenyl)methylsulfinyl)-N,N-dimethylacetamide
CID 53321412
4-[(2,5-Dimethylphenyl)methylsulfonylmethyl]-1-methylpyridin-2-one
CID 56814514
2-[1-[4-(2-Fluorophenyl)phenyl]ethylsulfinyl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
CID 21496265
[1-(2'-Fluoro-4-biphenylyl)-ethylsulfinyl]-acetic acid dimethylamide
CID 54303272
5-[4-(3,5-Difluorophenyl)-4-(4-methylsulfonylphenyl)but-1-en-2-yl]-1-methylpyridin-2-one
CID 68097253
(E)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide
CID 68944406
(Z)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide
CID 68944408
3-(2,5-Dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide
CID 68944409
(2Z,4E)-3-(3,4-dimethylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one
CID 88633586
5-[2-[(2,4-Difluorophenyl)methyl]-5-(methylsulfonylmethyl)phenyl]-1-ethyl-3-methylpyridin-2-one
CID 126703997
7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one
CID 134514013
(5S)-5-cyclopropyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
CID 134514063

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(E)-1-(2,4-difluorophenyl)but-1-enyl]-5-(ethylsulfinylmethyl)phenyl]-1-methyl-4-propan-2-ylpyridin-2-one?
The IUPAC name of 5-[2-[(E)-1-(2,4-difluorophenyl)but-1-enyl]-5-(ethylsulfinylmethyl)phenyl]-1-methyl-4-propan-2-ylpyridin-2-one (CID 134514553) is 5-[2-[(E)-1-(2,4-difluorophenyl)but-1-enyl]-5-(ethylsulfinylmethyl)phenyl]-1-methyl-4-propan-2-ylpyridin-2-one.
What is the SMILES notation for 5-[2-[(E)-1-(2,4-difluorophenyl)but-1-enyl]-5-(ethylsulfinylmethyl)phenyl]-1-methyl-4-propan-2-ylpyridin-2-one?
The canonical SMILES for 5-[2-[(E)-1-(2,4-difluorophenyl)but-1-enyl]-5-(ethylsulfinylmethyl)phenyl]-1-methyl-4-propan-2-ylpyridin-2-one is CC/C=C(/c1ccc(F)cc1F)c1ccc(CS(=O)CC)cc1-c1cn(C)c(=O)cc1C(C)C.
What is the InChIKey of 5-[2-[(E)-1-(2,4-difluorophenyl)but-1-enyl]-5-(ethylsulfinylmethyl)phenyl]-1-methyl-4-propan-2-ylpyridin-2-one?
The InChIKey is JLHJAVYMUPSIND-ODCIPOBUSA-N. The full InChI is InChI=1S/C28H31F2NO2S/c1-6-8-21(23-12-10-20(29)14-27(23)30)22-11-9-19(17-34(33)7-2)13-25(22)26-16-31(5)28(32)15-24(26)18(3)4/h8-16,18H,6-7,17H2,1-5H3/b21-8+.
What are the key properties of 5-[2-[(E)-1-(2,4-difluorophenyl)but-1-enyl]-5-(ethylsulfinylmethyl)phenyl]-1-methyl-4-propan-2-ylpyridin-2-one?
5-[2-[(E)-1-(2,4-difluorophenyl)but-1-enyl]-5-(ethylsulfinylmethyl)phenyl]-1-methyl-4-propan-2-ylpyridin-2-one has a molecular weight of 483.62 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(E)-1-(2,4-difluorophenyl)but-1-enyl]-5-(ethylsulfinylmethyl)phenyl]-1-methyl-4-propan-2-ylpyridin-2-one is sourced from PubChem (CID 134514553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).