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

C23H25FO4S — CID 70129873

IUPAC6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione
SMILESCCC(C1=C(O)C(=O)C(C(CC)Cc2ccc(F)cc2)OC1=O)c1ccc(C)s1
InChIInChI=1S/C23H25FO4S/c1-4-15(12-14-7-9-16(24)10-8-14)22-21(26)20(25)19(23(27)28-22)17(5-2)18-11-6-13(3)29-18/h6-11,15,17,22,25H,4-5,12H2,1-3H3
InChIKeyZGZBKCHNEDDCHS-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.26
Rot. Bonds7

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

6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione (PubChem CID 70129873) has the molecular formula C23H25FO4S and a molecular weight of 416.51 g/mol. Its IUPAC name is 6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione.

Molecular Properties

Compound Name6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione
PubChem CID70129873
Molecular FormulaC23H25FO4S
Molecular Weight416.51 g/mol
Exact Mass416.15
IUPAC Name6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione
SMILESCCC(C1=C(O)C(=O)C(C(CC)Cc2ccc(F)cc2)OC1=O)c1ccc(C)s1
InChIInChI=1S/C23H25FO4S/c1-4-15(12-14-7-9-16(24)10-8-14)22-21(26)20(25)19(23(27)28-22)17(5-2)18-11-6-13(3)29-18/h6-11,15,17,22,25H,4-5,12H2,1-3H3
InChIKeyZGZBKCHNEDDCHS-UHFFFAOYSA-N
XLogP5.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-2,5-dione?
The IUPAC name of 6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione (CID 70129873) is 6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione.
What is the SMILES notation for 6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione?
The canonical SMILES for 6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione is CCC(C1=C(O)C(=O)C(C(CC)Cc2ccc(F)cc2)OC1=O)c1ccc(C)s1.
What is the InChIKey of 6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione?
The InChIKey is ZGZBKCHNEDDCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FO4S/c1-4-15(12-14-7-9-16(24)10-8-14)22-21(26)20(25)19(23(27)28-22)17(5-2)18-11-6-13(3)29-18/h6-11,15,17,22,25H,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-2,5-dione?
6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione has a molecular weight of 416.51 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-2,5-dione is sourced from PubChem (CID 70129873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).