5-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-4-ethoxy-1-methylpyridin-2-one

C22H21F2NO5S — CID 90027770

IUPAC5-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-4-ethoxy-1-methylpyridin-2-one
SMILESCCOc1cc(=O)n(C)cc1-c1cc(S(=O)(=O)CC)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C22H21F2NO5S/c1-4-29-21-12-22(26)25(3)13-17(21)16-11-15(31(27,28)5-2)7-9-19(16)30-20-8-6-14(23)10-18(20)24/h6-13H,4-5H2,1-3H3
InChIKeyZZQHDQRDBRTDAH-UHFFFAOYSA-N
MW449.48 g/mol
LogP4.32
Rot. Bonds7

About 5-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-4-ethoxy-1-methylpyridin-2-one

5-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-4-ethoxy-1-methylpyridin-2-one (PubChem CID 90027770) has the molecular formula C22H21F2NO5S and a molecular weight of 449.48 g/mol. Its IUPAC name is 5-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-4-ethoxy-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-4-ethoxy-1-methylpyridin-2-one
PubChem CID90027770
Molecular FormulaC22H21F2NO5S
Molecular Weight449.48 g/mol
Exact Mass449.11
IUPAC Name5-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-4-ethoxy-1-methylpyridin-2-one
SMILESCCOc1cc(=O)n(C)cc1-c1cc(S(=O)(=O)CC)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C22H21F2NO5S/c1-4-29-21-12-22(26)25(3)13-17(21)16-11-15(31(27,28)5-2)7-9-19(16)30-20-8-6-14(23)10-18(20)24/h6-13H,4-5H2,1-3H3
InChIKeyZZQHDQRDBRTDAH-UHFFFAOYSA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-4-ethoxy-1-methylpyridin-2-one?
The IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-4-ethoxy-1-methylpyridin-2-one (CID 90027770) is 5-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-4-ethoxy-1-methylpyridin-2-one.
What is the SMILES notation for 5-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-4-ethoxy-1-methylpyridin-2-one?
The canonical SMILES for 5-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-4-ethoxy-1-methylpyridin-2-one is CCOc1cc(=O)n(C)cc1-c1cc(S(=O)(=O)CC)ccc1Oc1ccc(F)cc1F.
What is the InChIKey of 5-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-4-ethoxy-1-methylpyridin-2-one?
The InChIKey is ZZQHDQRDBRTDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO5S/c1-4-29-21-12-22(26)25(3)13-17(21)16-11-15(31(27,28)5-2)7-9-19(16)30-20-8-6-14(23)10-18(20)24/h6-13H,4-5H2,1-3H3.
What are the key properties of 5-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-4-ethoxy-1-methylpyridin-2-one?
5-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-4-ethoxy-1-methylpyridin-2-one has a molecular weight of 449.48 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-4-ethoxy-1-methylpyridin-2-one is sourced from PubChem (CID 90027770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).