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

C24H25F3O3S — CID 54734123

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

4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one (PubChem CID 54734123) has the molecular formula C24H25F3O3S and a molecular weight of 450.52 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-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one
• PubChem CID: 54734123
• Molecular Formula: C24H25F3O3S
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.15
• IUPAC Name: 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one
• SMILES: CCC(Cc1ccc(C(F)(F)F)cc1)c1cc(O)c(C(CC)c2ccc(C)s2)c(=O)o1
• InChI: InChI=1S/C24H25F3O3S/c1-4-16(12-15-7-9-17(10-8-15)24(25,26)27)20-13-19(28)22(23(29)30-20)18(5-2)21-11-6-14(3)31-21/h6-11,13,16,18,28H,4-5,12H2,1-3H3
• InChIKey: ALQCZXLAOVANBZ-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 50.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-one?

The IUPAC name of 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one (CID 54734123) is 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one.

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-one?

The canonical SMILES for 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one is CCC(Cc1ccc(C(F)(F)F)cc1)c1cc(O)c(C(CC)c2ccc(C)s2)c(=O)o1.

What is the InChIKey of 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one?

The InChIKey is ALQCZXLAOVANBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3O3S/c1-4-16(12-15-7-9-17(10-8-15)24(25,26)27)20-13-19(28)22(23(29)30-20)18(5-2)21-11-6-14(3)31-21/h6-11,13,16,18,28H,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-one?

4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one has a molecular weight of 450.52 g/mol, XLogP of 7.01, 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-(5-methylthiophen-2-yl)propyl]-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one is sourced from PubChem (CID 54734123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).