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

C23H25FO3S — CID 70093845

IUPAC6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one
SMILESCCC(Cc1ccc(F)cc1)c1cc(O)c(C(CC)c2ccc(C)s2)c(=O)o1
InChIInChI=1S/C23H25FO3S/c1-4-16(12-15-7-9-17(24)10-8-15)20-13-19(25)22(23(26)27-20)18(5-2)21-11-6-14(3)28-21/h6-11,13,16,18,25H,4-5,12H2,1-3H3
InChIKeyTYDZGTAKLMSQLQ-UHFFFAOYSA-N
MW400.52 g/mol
LogP6.13
Rot. Bonds7

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

6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one (PubChem CID 70093845) has the molecular formula C23H25FO3S and a molecular weight of 400.52 g/mol. Its IUPAC name is 6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one.

Molecular Properties

Compound Name6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one
PubChem CID70093845
Molecular FormulaC23H25FO3S
Molecular Weight400.52 g/mol
Exact Mass400.15
IUPAC Name6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one
SMILESCCC(Cc1ccc(F)cc1)c1cc(O)c(C(CC)c2ccc(C)s2)c(=O)o1
InChIInChI=1S/C23H25FO3S/c1-4-16(12-15-7-9-17(24)10-8-15)20-13-19(25)22(23(26)27-20)18(5-2)21-11-6-14(3)28-21/h6-11,13,16,18,25H,4-5,12H2,1-3H3
InChIKeyTYDZGTAKLMSQLQ-UHFFFAOYSA-N
XLogP6.13
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one?
The IUPAC name of 6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one (CID 70093845) is 6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one.
What is the SMILES notation for 6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one?
The canonical SMILES for 6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one is CCC(Cc1ccc(F)cc1)c1cc(O)c(C(CC)c2ccc(C)s2)c(=O)o1.
What is the InChIKey of 6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one?
The InChIKey is TYDZGTAKLMSQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FO3S/c1-4-16(12-15-7-9-17(24)10-8-15)20-13-19(25)22(23(26)27-20)18(5-2)21-11-6-14(3)28-21/h6-11,13,16,18,25H,4-5,12H2,1-3H3.
What are the key properties of 6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one?
6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one has a molecular weight of 400.52 g/mol, XLogP of 6.13, 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-(5-methylthiophen-2-yl)propyl]pyran-2-one is sourced from PubChem (CID 70093845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).