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

C23H23F3O3S — CID 54735388

IUPAC4-hydroxy-3-(1-thiophen-2-ylpropyl)-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one
SMILESCCC(Cc1ccc(C(F)(F)F)cc1)c1cc(O)c(C(CC)c2cccs2)c(=O)o1
InChIInChI=1S/C23H23F3O3S/c1-3-15(12-14-7-9-16(10-8-14)23(24,25)26)19-13-18(27)21(22(28)29-19)17(4-2)20-6-5-11-30-20/h5-11,13,15,17,27H,3-4,12H2,1-2H3
InChIKeyNATUUNOUKWQEHF-UHFFFAOYSA-N
MW436.50 g/mol
LogP6.70
Rot. Bonds7

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

4-hydroxy-3-(1-thiophen-2-ylpropyl)-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one (PubChem CID 54735388) has the molecular formula C23H23F3O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 4-hydroxy-3-(1-thiophen-2-ylpropyl)-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(1-thiophen-2-ylpropyl)-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one
PubChem CID54735388
Molecular FormulaC23H23F3O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name4-hydroxy-3-(1-thiophen-2-ylpropyl)-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one
SMILESCCC(Cc1ccc(C(F)(F)F)cc1)c1cc(O)c(C(CC)c2cccs2)c(=O)o1
InChIInChI=1S/C23H23F3O3S/c1-3-15(12-14-7-9-16(10-8-14)23(24,25)26)19-13-18(27)21(22(28)29-19)17(4-2)20-6-5-11-30-20/h5-11,13,15,17,27H,3-4,12H2,1-2H3
InChIKeyNATUUNOUKWQEHF-UHFFFAOYSA-N
XLogP6.70
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 2,2-difluoro-4-phenyl-7-thiophen-3-ylhept-4-enoate
CID 154720787
alpha-[p-Trifluoromethyl]-beta-[2-thienyl]acrylic acid
CID 5378504
5-(4-Methylphenyl)-3-(thiophen-2-ylmethyl)-3-(trifluoromethyl)furan-2-one
CID 11393589
3-[4-[2-[3-Methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenyl]propanoic acid
CID 21986291
3-[Cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one
CID 54725948
6-[1-(4-Fluorophenyl)butan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one
CID 54726797
3-[Cyclopropyl(thiophen-2-yl)methyl]-6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxypyran-2-one
CID 54727951
3-[Cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxypyran-2-one
CID 54728709
6-[1-Cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one
CID 54732030
6-[1-Cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one
CID 54733248
4-Hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one
CID 54734123
3-[Cyclopropyl(thiophen-2-yl)methyl]-6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxypyran-2-one
CID 54735751

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(1-thiophen-2-ylpropyl)-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one?
The IUPAC name of 4-hydroxy-3-(1-thiophen-2-ylpropyl)-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one (CID 54735388) is 4-hydroxy-3-(1-thiophen-2-ylpropyl)-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-(1-thiophen-2-ylpropyl)-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one?
The canonical SMILES for 4-hydroxy-3-(1-thiophen-2-ylpropyl)-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one is CCC(Cc1ccc(C(F)(F)F)cc1)c1cc(O)c(C(CC)c2cccs2)c(=O)o1.
What is the InChIKey of 4-hydroxy-3-(1-thiophen-2-ylpropyl)-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one?
The InChIKey is NATUUNOUKWQEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3O3S/c1-3-15(12-14-7-9-16(10-8-14)23(24,25)26)19-13-18(27)21(22(28)29-19)17(4-2)20-6-5-11-30-20/h5-11,13,15,17,27H,3-4,12H2,1-2H3.
What are the key properties of 4-hydroxy-3-(1-thiophen-2-ylpropyl)-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one?
4-hydroxy-3-(1-thiophen-2-ylpropyl)-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one has a molecular weight of 436.50 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(1-thiophen-2-ylpropyl)-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one is sourced from PubChem (CID 54735388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).