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

C25H19FO3S — CID 11235451

IUPAC3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)pyran-2-one
SMILESCOc1ccc(-c2cc(-c3ccc(SC)cc3)c(-c3ccc(F)cc3)c(=O)o2)cc1
InChIInChI=1S/C25H19FO3S/c1-28-20-11-5-17(6-12-20)23-15-22(16-7-13-21(30-2)14-8-16)24(25(27)29-23)18-3-9-19(26)10-4-18/h3-15H,1-2H3
InChIKeyWJHQKJIBDXDSDY-UHFFFAOYSA-N
MW418.49 g/mol
LogP6.51
Rot. Bonds5

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

3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)pyran-2-one (PubChem CID 11235451) has the molecular formula C25H19FO3S and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)pyran-2-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)pyran-2-one
PubChem CID11235451
Molecular FormulaC25H19FO3S
Molecular Weight418.49 g/mol
Exact Mass418.10
IUPAC Name3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)pyran-2-one
SMILESCOc1ccc(-c2cc(-c3ccc(SC)cc3)c(-c3ccc(F)cc3)c(=O)o2)cc1
InChIInChI=1S/C25H19FO3S/c1-28-20-11-5-17(6-12-20)23-15-22(16-7-13-21(30-2)14-8-16)24(25(27)29-23)18-3-9-19(26)10-4-18/h3-15H,1-2H3
InChIKeyWJHQKJIBDXDSDY-UHFFFAOYSA-N
XLogP6.51
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[4-(4-Methoxyphenyl)phenyl]sulfanylphenyl]acetic acid
CID 24944977
(E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 24957424
3-(4-Methanesulfonyl-phenyl)-6-(4-methoxy-phenyl)-4-phenyl-pyran-2-one
CID 10071460
Acetic acid 4-[4-(4-methanesulfonyl-phenyl)-2-oxo-2,5-dihydro-furan-3-yl]-phenyl ester
CID 10090654
6-(4-Ethoxy-phenyl)-3-(4-methanesulfonyl-phenyl)-4-phenyl-pyran-2-one
CID 11213001
4-(4-Methanesulfonyl-phenyl)-6-(4-methoxy-phenyl)-3-phenyl-pyran-2-one
CID 11441846
3-[4-[[2-(4-Methylsulfanylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 57521915
3-(4-Methoxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
CID 11727777
6-(4-Ethoxy-phenyl)-4-(4-fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-pyran-2-one
CID 11155507
3-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-6-(4-methoxy-phenyl)-pyran-2-one
CID 11178448
6-(4-Ethoxy-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-pyran-2-one
CID 11259380
4-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-6-(4-methoxy-phenyl)-pyran-2-one
CID 11305485

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)pyran-2-one?
The IUPAC name of 3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)pyran-2-one (CID 11235451) is 3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)pyran-2-one.
What is the SMILES notation for 3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)pyran-2-one?
The canonical SMILES for 3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)pyran-2-one is COc1ccc(-c2cc(-c3ccc(SC)cc3)c(-c3ccc(F)cc3)c(=O)o2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)pyran-2-one?
The InChIKey is WJHQKJIBDXDSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FO3S/c1-28-20-11-5-17(6-12-20)23-15-22(16-7-13-21(30-2)14-8-16)24(25(27)29-23)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-methylsulfanylphenyl)pyran-2-one?
3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)pyran-2-one has a molecular weight of 418.49 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)pyran-2-one is sourced from PubChem (CID 11235451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).