4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione

C24H25F3O4S — CID 70130781

IUPAC4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione
SMILESCCC(C1=C(O)C(=O)C(C(CC)Cc2ccc(C(F)(F)F)cc2)OC1=O)c1ccc(C)s1
InChIInChI=1S/C24H25F3O4S/c1-4-15(12-14-7-9-16(10-8-14)24(25,26)27)22-21(29)20(28)19(23(30)31-22)17(5-2)18-11-6-13(3)32-18/h6-11,15,17,22,28H,4-5,12H2,1-3H3
InChIKeyZZILOAAIDWVTNO-UHFFFAOYSA-N
MW466.52 g/mol
LogP6.14
Rot. Bonds7

About 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione

4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione (PubChem CID 70130781) has the molecular formula C24H25F3O4S and a molecular weight of 466.52 g/mol. Its IUPAC name is 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione.

Molecular Properties

Compound Name4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione
PubChem CID70130781
Molecular FormulaC24H25F3O4S
Molecular Weight466.52 g/mol
Exact Mass466.14
IUPAC Name4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione
SMILESCCC(C1=C(O)C(=O)C(C(CC)Cc2ccc(C(F)(F)F)cc2)OC1=O)c1ccc(C)s1
InChIInChI=1S/C24H25F3O4S/c1-4-15(12-14-7-9-16(10-8-14)24(25,26)27)22-21(29)20(28)19(23(30)31-22)17(5-2)18-11-6-13(3)32-18/h6-11,15,17,22,28H,4-5,12H2,1-3H3
InChIKeyZZILOAAIDWVTNO-UHFFFAOYSA-N
XLogP6.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione?
The IUPAC name of 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione (CID 70130781) is 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione.
What is the SMILES notation for 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione?
The canonical SMILES for 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione is CCC(C1=C(O)C(=O)C(C(CC)Cc2ccc(C(F)(F)F)cc2)OC1=O)c1ccc(C)s1.
What is the InChIKey of 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione?
The InChIKey is ZZILOAAIDWVTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3O4S/c1-4-15(12-14-7-9-16(10-8-14)24(25,26)27)22-21(29)20(28)19(23(30)31-22)17(5-2)18-11-6-13(3)32-18/h6-11,15,17,22,28H,4-5,12H2,1-3H3.
What are the key properties of 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione?
4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione has a molecular weight of 466.52 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione is sourced from PubChem (CID 70130781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).