6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one

C22H23FO3S — CID 54726797

IUPAC6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one
SMILESCCC(Cc1ccc(F)cc1)c1cc(O)c(C(CC)c2cccs2)c(=O)o1
InChIInChI=1S/C22H23FO3S/c1-3-15(12-14-7-9-16(23)10-8-14)19-13-18(24)21(22(25)26-19)17(4-2)20-6-5-11-27-20/h5-11,13,15,17,24H,3-4,12H2,1-2H3
InChIKeyBRWMTEBMYNITOG-UHFFFAOYSA-N
MW386.49 g/mol
LogP5.82
Rot. Bonds7

About 6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one

6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one (PubChem CID 54726797) has the molecular formula C22H23FO3S and a molecular weight of 386.49 g/mol. Its IUPAC name is 6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one.

Molecular Properties

Compound Name6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one
PubChem CID54726797
Molecular FormulaC22H23FO3S
Molecular Weight386.49 g/mol
Exact Mass386.14
IUPAC Name6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one
SMILESCCC(Cc1ccc(F)cc1)c1cc(O)c(C(CC)c2cccs2)c(=O)o1
InChIInChI=1S/C22H23FO3S/c1-3-15(12-14-7-9-16(23)10-8-14)19-13-18(24)21(22(25)26-19)17(4-2)20-6-5-11-27-20/h5-11,13,15,17,24H,3-4,12H2,1-2H3
InChIKeyBRWMTEBMYNITOG-UHFFFAOYSA-N
XLogP5.82
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one with MolForge

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Related Compounds

C-3-substituted Pyran-2-one 7
CID 54681416
2-Methyl-7-[3-(3-phenyl-propyl)-thiophen-2-yl]-heptanoic acid
CID 15666618
(Z)-2-(4-fluorophenyl)-3-thiophen-2-ylprop-2-enoic acid
CID 2376837
Ethyl 6-(4-fluorophenyl)-2-oxo-4-(thiophen-2-YL)cyclohex-3-ene-1-carboxylate
CID 3153501
4-Hydroxy-3-(5-methyl-1-phenylsulfanyl-hexyl)-6-phenyl-pyran-2-one
CID 54714128
Ethyl 6-(3-fluorophenyl)-2-oxo-4-(thiophen-2-yl)cyclohex-3-ene-1-carboxylate
CID 4587042
ethyl (E)-3-fluoro-2-phenyl-3-thiophen-3-ylprop-2-enoate
CID 162415928
ethyl (2E,4E)-3-fluoro-2-phenyl-5-thiophen-2-ylpenta-2,4-dienoate
CID 177852459
ethyl (E,4R)-3-fluoro-4-phenyl-2-thiophen-3-ylpent-2-enoate
CID 177852509
(E)-2-(4-fluorophenyl)-3-thiophen-2-ylprop-2-enoic acid
CID 1550028
Ethyl 6-(2-fluorophenyl)-2-oxo-4-(thiophen-2-YL)cyclohex-3-ene-1-carboxylate
CID 4311694
Ethyl 4-(4-fluorophenyl)-2-oxo-6-(thiophen-2-YL)cyclohex-3-ene-1-carboxylate
CID 4432954

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one?
The IUPAC name of 6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one (CID 54726797) is 6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one.
What is the SMILES notation for 6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one?
The canonical SMILES for 6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one is CCC(Cc1ccc(F)cc1)c1cc(O)c(C(CC)c2cccs2)c(=O)o1.
What is the InChIKey of 6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one?
The InChIKey is BRWMTEBMYNITOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FO3S/c1-3-15(12-14-7-9-16(23)10-8-14)19-13-18(24)21(22(25)26-19)17(4-2)20-6-5-11-27-20/h5-11,13,15,17,24H,3-4,12H2,1-2H3.
What are the key properties of 6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one?
6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one has a molecular weight of 386.49 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one is sourced from PubChem (CID 54726797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).