3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)pyran-2-one

C25H19FO5S — CID 11178448

IUPAC3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)pyran-2-one
SMILESCOc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c(=O)o2)cc1
InChIInChI=1S/C25H19FO5S/c1-30-20-11-5-17(6-12-20)23-15-22(16-7-13-21(14-8-16)32(2,28)29)24(25(27)31-23)18-3-9-19(26)10-4-18/h3-15H,1-2H3
InChIKeyPRKFAYYSPVLICT-UHFFFAOYSA-N
MW450.49 g/mol
LogP5.19
Rot. Bonds5

About 3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)pyran-2-one

3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)pyran-2-one (PubChem CID 11178448) has the molecular formula C25H19FO5S and a molecular weight of 450.49 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)pyran-2-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)pyran-2-one
PubChem CID11178448
Molecular FormulaC25H19FO5S
Molecular Weight450.49 g/mol
Exact Mass450.09
IUPAC Name3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)pyran-2-one
SMILESCOc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c(=O)o2)cc1
InChIInChI=1S/C25H19FO5S/c1-30-20-11-5-17(6-12-20)23-15-22(16-7-13-21(14-8-16)32(2,28)29)24(25(27)31-23)18-3-9-19(26)10-4-18/h3-15H,1-2H3
InChIKeyPRKFAYYSPVLICT-UHFFFAOYSA-N
XLogP5.19
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)pyran-2-one 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 3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)pyran-2-one?
The IUPAC name of 3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)pyran-2-one (CID 11178448) is 3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)pyran-2-one.
What is the SMILES notation for 3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)pyran-2-one?
The canonical SMILES for 3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)pyran-2-one is COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c(=O)o2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)pyran-2-one?
The InChIKey is PRKFAYYSPVLICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FO5S/c1-30-20-11-5-17(6-12-20)23-15-22(16-7-13-21(14-8-16)32(2,28)29)24(25(27)31-23)18-3-9-19(26)10-4-18/h3-15H,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)pyran-2-one?
3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)pyran-2-one has a molecular weight of 450.49 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)pyran-2-one is sourced from PubChem (CID 11178448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).