5-[3-[(2,4-difluorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one

C21H19F2NO4S — CID 118021817

IUPAC5-[3-[(2,4-difluorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2cc(OCc3ccc(F)cc3F)cc(S(C)(=O)=O)c2)cn(C)c1=O
InChIInChI=1S/C21H19F2NO4S/c1-13-6-16(11-24(2)21(13)25)15-7-18(10-19(8-15)29(3,26)27)28-12-14-4-5-17(22)9-20(14)23/h4-11H,12H2,1-3H3
InChIKeyFRRRGXJJTKRBEV-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.62
Rot. Bonds5

About 5-[3-[(2,4-difluorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one

5-[3-[(2,4-difluorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one (PubChem CID 118021817) has the molecular formula C21H19F2NO4S and a molecular weight of 419.45 g/mol. Its IUPAC name is 5-[3-[(2,4-difluorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[3-[(2,4-difluorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one
PubChem CID118021817
Molecular FormulaC21H19F2NO4S
Molecular Weight419.45 g/mol
Exact Mass419.10
IUPAC Name5-[3-[(2,4-difluorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2cc(OCc3ccc(F)cc3F)cc(S(C)(=O)=O)c2)cn(C)c1=O
InChIInChI=1S/C21H19F2NO4S/c1-13-6-16(11-24(2)21(13)25)15-7-18(10-19(8-15)29(3,26)27)28-12-14-4-5-17(22)9-20(14)23/h4-11H,12H2,1-3H3
InChIKeyFRRRGXJJTKRBEV-UHFFFAOYSA-N
XLogP3.62
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2,4-difluorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[3-[(2,4-difluorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one (CID 118021817) is 5-[3-[(2,4-difluorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[3-[(2,4-difluorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[3-[(2,4-difluorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one is Cc1cc(-c2cc(OCc3ccc(F)cc3F)cc(S(C)(=O)=O)c2)cn(C)c1=O.
What is the InChIKey of 5-[3-[(2,4-difluorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one?
The InChIKey is FRRRGXJJTKRBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO4S/c1-13-6-16(11-24(2)21(13)25)15-7-18(10-19(8-15)29(3,26)27)28-12-14-4-5-17(22)9-20(14)23/h4-11H,12H2,1-3H3.
What are the key properties of 5-[3-[(2,4-difluorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one?
5-[3-[(2,4-difluorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one has a molecular weight of 419.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2,4-difluorophenyl)methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 118021817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).