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

C26H21FO5S — CID 11431208

IUPAC6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pyran-2-one
SMILESCCOc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c(=O)o2)cc1
InChIInChI=1S/C26H21FO5S/c1-3-31-21-12-6-18(7-13-21)24-16-23(17-8-14-22(15-9-17)33(2,29)30)25(26(28)32-24)19-4-10-20(27)11-5-19/h4-16H,3H2,1-2H3
InChIKeyUBVMIZBRIVTXCS-UHFFFAOYSA-N
MW464.51 g/mol
LogP5.58
Rot. Bonds6

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

6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pyran-2-one (PubChem CID 11431208) has the molecular formula C26H21FO5S and a molecular weight of 464.51 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pyran-2-one.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pyran-2-one
PubChem CID11431208
Molecular FormulaC26H21FO5S
Molecular Weight464.51 g/mol
Exact Mass464.11
IUPAC Name6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pyran-2-one
SMILESCCOc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c(=O)o2)cc1
InChIInChI=1S/C26H21FO5S/c1-3-31-21-12-6-18(7-13-21)24-16-23(17-8-14-22(15-9-17)33(2,29)30)25(26(28)32-24)19-4-10-20(27)11-5-19/h4-16H,3H2,1-2H3
InChIKeyUBVMIZBRIVTXCS-UHFFFAOYSA-N
XLogP5.58
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pyran-2-one?
The IUPAC name of 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pyran-2-one (CID 11431208) is 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pyran-2-one.
What is the SMILES notation for 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pyran-2-one?
The canonical SMILES for 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pyran-2-one is CCOc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c(=O)o2)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pyran-2-one?
The InChIKey is UBVMIZBRIVTXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FO5S/c1-3-31-21-12-6-18(7-13-21)24-16-23(17-8-14-22(15-9-17)33(2,29)30)25(26(28)32-24)19-4-10-20(27)11-5-19/h4-16H,3H2,1-2H3.
What are the key properties of 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pyran-2-one?
6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pyran-2-one has a molecular weight of 464.51 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pyran-2-one is sourced from PubChem (CID 11431208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).