5-[3-[[2-(difluoromethoxy)phenyl]methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one

C22H21F2NO5S — CID 118022325

IUPAC5-[3-[[2-(difluoromethoxy)phenyl]methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2cc(OCc3ccccc3OC(F)F)cc(S(C)(=O)=O)c2)cn(C)c1=O
InChIInChI=1S/C22H21F2NO5S/c1-14-8-17(12-25(2)21(14)26)16-9-18(11-19(10-16)31(3,27)28)29-13-15-6-4-5-7-20(15)30-22(23)24/h4-12,22H,13H2,1-3H3
InChIKeyCCLFFAQXVNIBDM-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.94
Rot. Bonds7

About 5-[3-[[2-(difluoromethoxy)phenyl]methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one

5-[3-[[2-(difluoromethoxy)phenyl]methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one (PubChem CID 118022325) has the molecular formula C22H21F2NO5S and a molecular weight of 449.48 g/mol. Its IUPAC name is 5-[3-[[2-(difluoromethoxy)phenyl]methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[3-[[2-(difluoromethoxy)phenyl]methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one
PubChem CID118022325
Molecular FormulaC22H21F2NO5S
Molecular Weight449.48 g/mol
Exact Mass449.11
IUPAC Name5-[3-[[2-(difluoromethoxy)phenyl]methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2cc(OCc3ccccc3OC(F)F)cc(S(C)(=O)=O)c2)cn(C)c1=O
InChIInChI=1S/C22H21F2NO5S/c1-14-8-17(12-25(2)21(14)26)16-9-18(11-19(10-16)31(3,27)28)29-13-15-6-4-5-7-20(15)30-22(23)24/h4-12,22H,13H2,1-3H3
InChIKeyCCLFFAQXVNIBDM-UHFFFAOYSA-N
XLogP3.94
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[2-(difluoromethoxy)phenyl]methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[3-[[2-(difluoromethoxy)phenyl]methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one (CID 118022325) is 5-[3-[[2-(difluoromethoxy)phenyl]methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[3-[[2-(difluoromethoxy)phenyl]methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[3-[[2-(difluoromethoxy)phenyl]methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one is Cc1cc(-c2cc(OCc3ccccc3OC(F)F)cc(S(C)(=O)=O)c2)cn(C)c1=O.
What is the InChIKey of 5-[3-[[2-(difluoromethoxy)phenyl]methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one?
The InChIKey is CCLFFAQXVNIBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO5S/c1-14-8-17(12-25(2)21(14)26)16-9-18(11-19(10-16)31(3,27)28)29-13-15-6-4-5-7-20(15)30-22(23)24/h4-12,22H,13H2,1-3H3.
What are the key properties of 5-[3-[[2-(difluoromethoxy)phenyl]methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one?
5-[3-[[2-(difluoromethoxy)phenyl]methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one has a molecular weight of 449.48 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[2-(difluoromethoxy)phenyl]methoxy]-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 118022325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).