5-(2-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one

C18H19NO4S — CID 118021635

IUPAC5-(2-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one
SMILESCC#CCOc1ccc(S(C)(=O)=O)cc1-c1cc(C)c(=O)n(C)c1
InChIInChI=1S/C18H19NO4S/c1-5-6-9-23-17-8-7-15(24(4,21)22)11-16(17)14-10-13(2)18(20)19(3)12-14/h7-8,10-12H,9H2,1-4H3
InChIKeyGFLPXIDBPLJCRF-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.17
Rot. Bonds4

About 5-(2-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one

5-(2-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one (PubChem CID 118021635) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 5-(2-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-(2-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one
PubChem CID118021635
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name5-(2-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one
SMILESCC#CCOc1ccc(S(C)(=O)=O)cc1-c1cc(C)c(=O)n(C)c1
InChIInChI=1S/C18H19NO4S/c1-5-6-9-23-17-8-7-15(24(4,21)22)11-16(17)14-10-13(2)18(20)19(3)12-14/h7-8,10-12H,9H2,1-4H3
InChIKeyGFLPXIDBPLJCRF-UHFFFAOYSA-N
XLogP2.17
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-(2-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one (CID 118021635) is 5-(2-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-(2-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-(2-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one is CC#CCOc1ccc(S(C)(=O)=O)cc1-c1cc(C)c(=O)n(C)c1.
What is the InChIKey of 5-(2-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one?
The InChIKey is GFLPXIDBPLJCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-5-6-9-23-17-8-7-15(24(4,21)22)11-16(17)14-10-13(2)18(20)19(3)12-14/h7-8,10-12H,9H2,1-4H3.
What are the key properties of 5-(2-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one?
5-(2-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one has a molecular weight of 345.42 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-but-2-ynoxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 118021635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).