3-hydroxy-6-(2-methylsulfonylbutan-2-yl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one

C25H25NO5S — CID 129115704

IUPAC3-hydroxy-6-(2-methylsulfonylbutan-2-yl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one
SMILESCCC(C)(c1cc(=O)c(O)c(CNc2ccc(C#Cc3ccccc3)cc2)o1)S(C)(=O)=O
InChIInChI=1S/C25H25NO5S/c1-4-25(2,32(3,29)30)23-16-21(27)24(28)22(31-23)17-26-20-14-12-19(13-15-20)11-10-18-8-6-5-7-9-18/h5-9,12-16,26,28H,4,17H2,1-3H3
InChIKeyAQUVLENGDHLECP-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.03
Rot. Bonds6

About 3-hydroxy-6-(2-methylsulfonylbutan-2-yl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one

3-hydroxy-6-(2-methylsulfonylbutan-2-yl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one (PubChem CID 129115704) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is 3-hydroxy-6-(2-methylsulfonylbutan-2-yl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(2-methylsulfonylbutan-2-yl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one
PubChem CID129115704
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Name3-hydroxy-6-(2-methylsulfonylbutan-2-yl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one
SMILESCCC(C)(c1cc(=O)c(O)c(CNc2ccc(C#Cc3ccccc3)cc2)o1)S(C)(=O)=O
InChIInChI=1S/C25H25NO5S/c1-4-25(2,32(3,29)30)23-16-21(27)24(28)22(31-23)17-26-20-14-12-19(13-15-20)11-10-18-8-6-5-7-9-18/h5-9,12-16,26,28H,4,17H2,1-3H3
InChIKeyAQUVLENGDHLECP-UHFFFAOYSA-N
XLogP4.03
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-6-methylsulfonyl-2-[[4-(4-morpholin-4-ylphenyl)anilino]methyl]pyran-4-one
CID 178323079
3-Hydroxy-6-(methylsulfonylmethyl)-2-[[4-(4-morpholin-4-ylphenyl)anilino]methyl]pyran-4-one
CID 91801216
3-Hydroxy-6-(methylsulfonylmethyl)-2-[[4-[4-(2-propoxyethylamino)phenyl]anilino]methyl]pyran-4-one
CID 118146961
2-[[4-[2-(4-Butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one
CID 123164141
2-[[4-[2-(4-Butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-[[methyl(methylidene)-lambda4-sulfanyl]methyl]pyran-4-one
CID 123186220
3-Hydroxy-6-methyl-2-[(4-phenylanilino)methyl]pyran-4-one
CID 123305074
3-Hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-propanoylphenyl)anilino]methyl]pyran-4-one
CID 123475103
6-Ethyl-3-hydroxy-2-[(4-phenylanilino)methyl]pyran-4-one
CID 123529536
2-[[4-(4-Butanoylphenyl)anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one
CID 123581640
3-Hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-pentanoylphenyl)anilino]methyl]pyran-4-one
CID 123599928
3-Hydroxy-6-(methylsulfinylmethyl)-2-[[4-[4-[1-(oxepan-4-yl)ethyl]phenyl]anilino]methyl]pyran-4-one
CID 123755763
3-Hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-phenylbuta-1,3-diynyl)anilino]methyl]pyran-4-one
CID 123831760

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(2-methylsulfonylbutan-2-yl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(2-methylsulfonylbutan-2-yl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one (CID 129115704) is 3-hydroxy-6-(2-methylsulfonylbutan-2-yl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(2-methylsulfonylbutan-2-yl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(2-methylsulfonylbutan-2-yl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one is CCC(C)(c1cc(=O)c(O)c(CNc2ccc(C#Cc3ccccc3)cc2)o1)S(C)(=O)=O.
What is the InChIKey of 3-hydroxy-6-(2-methylsulfonylbutan-2-yl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one?
The InChIKey is AQUVLENGDHLECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-4-25(2,32(3,29)30)23-16-21(27)24(28)22(31-23)17-26-20-14-12-19(13-15-20)11-10-18-8-6-5-7-9-18/h5-9,12-16,26,28H,4,17H2,1-3H3.
What are the key properties of 3-hydroxy-6-(2-methylsulfonylbutan-2-yl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one?
3-hydroxy-6-(2-methylsulfonylbutan-2-yl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one has a molecular weight of 451.54 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(2-methylsulfonylbutan-2-yl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one is sourced from PubChem (CID 129115704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).