5-[2-[2,4-difluoro-6-(4-hydroxybutyl)phenoxy]-5-(methylsulfonylmethyl)-3-pyridinyl]-4-hydroxy-1-methylpyridin-2-one

C23H24F2N2O6S — CID 118137862

IUPAC5-[2-[2,4-difluoro-6-(4-hydroxybutyl)phenoxy]-5-(methylsulfonylmethyl)-3-pyridinyl]-4-hydroxy-1-methylpyridin-2-one
SMILESCn1cc(-c2cc(CS(C)(=O)=O)cnc2Oc2c(F)cc(F)cc2CCCCO)c(O)cc1=O
InChIInChI=1S/C23H24F2N2O6S/c1-27-12-18(20(29)10-21(27)30)17-7-14(13-34(2,31)32)11-26-23(17)33-22-15(5-3-4-6-28)8-16(24)9-19(22)25/h7-12,28-29H,3-6,13H2,1-2H3
InChIKeyCMYVLQJCBVYYOS-UHFFFAOYSA-N
MW494.52 g/mol
LogP3.08
Rot. Bonds9

About 5-[2-[2,4-difluoro-6-(4-hydroxybutyl)phenoxy]-5-(methylsulfonylmethyl)-3-pyridinyl]-4-hydroxy-1-methylpyridin-2-one

5-[2-[2,4-difluoro-6-(4-hydroxybutyl)phenoxy]-5-(methylsulfonylmethyl)-3-pyridinyl]-4-hydroxy-1-methylpyridin-2-one (PubChem CID 118137862) has the molecular formula C23H24F2N2O6S and a molecular weight of 494.52 g/mol. Its IUPAC name is 5-[2-[2,4-difluoro-6-(4-hydroxybutyl)phenoxy]-5-(methylsulfonylmethyl)-3-pyridinyl]-4-hydroxy-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[2-[2,4-difluoro-6-(4-hydroxybutyl)phenoxy]-5-(methylsulfonylmethyl)-3-pyridinyl]-4-hydroxy-1-methylpyridin-2-one
PubChem CID118137862
Molecular FormulaC23H24F2N2O6S
Molecular Weight494.52 g/mol
Exact Mass494.13
IUPAC Name5-[2-[2,4-difluoro-6-(4-hydroxybutyl)phenoxy]-5-(methylsulfonylmethyl)-3-pyridinyl]-4-hydroxy-1-methylpyridin-2-one
SMILESCn1cc(-c2cc(CS(C)(=O)=O)cnc2Oc2c(F)cc(F)cc2CCCCO)c(O)cc1=O
InChIInChI=1S/C23H24F2N2O6S/c1-27-12-18(20(29)10-21(27)30)17-7-14(13-34(2,31)32)11-26-23(17)33-22-15(5-3-4-6-28)8-16(24)9-19(22)25/h7-12,28-29H,3-6,13H2,1-2H3
InChIKeyCMYVLQJCBVYYOS-UHFFFAOYSA-N
XLogP3.08
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2,4-difluoro-6-(4-hydroxybutyl)phenoxy]-5-(methylsulfonylmethyl)-3-pyridinyl]-4-hydroxy-1-methylpyridin-2-one?
The IUPAC name of 5-[2-[2,4-difluoro-6-(4-hydroxybutyl)phenoxy]-5-(methylsulfonylmethyl)-3-pyridinyl]-4-hydroxy-1-methylpyridin-2-one (CID 118137862) is 5-[2-[2,4-difluoro-6-(4-hydroxybutyl)phenoxy]-5-(methylsulfonylmethyl)-3-pyridinyl]-4-hydroxy-1-methylpyridin-2-one.
What is the SMILES notation for 5-[2-[2,4-difluoro-6-(4-hydroxybutyl)phenoxy]-5-(methylsulfonylmethyl)-3-pyridinyl]-4-hydroxy-1-methylpyridin-2-one?
The canonical SMILES for 5-[2-[2,4-difluoro-6-(4-hydroxybutyl)phenoxy]-5-(methylsulfonylmethyl)-3-pyridinyl]-4-hydroxy-1-methylpyridin-2-one is Cn1cc(-c2cc(CS(C)(=O)=O)cnc2Oc2c(F)cc(F)cc2CCCCO)c(O)cc1=O.
What is the InChIKey of 5-[2-[2,4-difluoro-6-(4-hydroxybutyl)phenoxy]-5-(methylsulfonylmethyl)-3-pyridinyl]-4-hydroxy-1-methylpyridin-2-one?
The InChIKey is CMYVLQJCBVYYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O6S/c1-27-12-18(20(29)10-21(27)30)17-7-14(13-34(2,31)32)11-26-23(17)33-22-15(5-3-4-6-28)8-16(24)9-19(22)25/h7-12,28-29H,3-6,13H2,1-2H3.
What are the key properties of 5-[2-[2,4-difluoro-6-(4-hydroxybutyl)phenoxy]-5-(methylsulfonylmethyl)-3-pyridinyl]-4-hydroxy-1-methylpyridin-2-one?
5-[2-[2,4-difluoro-6-(4-hydroxybutyl)phenoxy]-5-(methylsulfonylmethyl)-3-pyridinyl]-4-hydroxy-1-methylpyridin-2-one has a molecular weight of 494.52 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2,4-difluoro-6-(4-hydroxybutyl)phenoxy]-5-(methylsulfonylmethyl)-3-pyridinyl]-4-hydroxy-1-methylpyridin-2-one is sourced from PubChem (CID 118137862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).