6-(4-ethoxyphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one

C26H22O5S — CID 11213001

IUPAC6-(4-ethoxyphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
SMILESCCOc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(S(C)(=O)=O)cc3)c(=O)o2)cc1
InChIInChI=1S/C26H22O5S/c1-3-30-21-13-9-19(10-14-21)24-17-23(18-7-5-4-6-8-18)25(26(27)31-24)20-11-15-22(16-12-20)32(2,28)29/h4-17H,3H2,1-2H3
InChIKeyUPZNCVBAWLLXRV-UHFFFAOYSA-N
MW446.52 g/mol
LogP5.44
Rot. Bonds6

About 6-(4-ethoxyphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one

6-(4-ethoxyphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one (PubChem CID 11213001) has the molecular formula C26H22O5S and a molecular weight of 446.52 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
PubChem CID11213001
Molecular FormulaC26H22O5S
Molecular Weight446.52 g/mol
Exact Mass446.12
IUPAC Name6-(4-ethoxyphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
SMILESCCOc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(S(C)(=O)=O)cc3)c(=O)o2)cc1
InChIInChI=1S/C26H22O5S/c1-3-30-21-13-9-19(10-14-21)24-17-23(18-7-5-4-6-8-18)25(26(27)31-24)20-11-15-22(16-12-20)32(2,28)29/h4-17H,3H2,1-2H3
InChIKeyUPZNCVBAWLLXRV-UHFFFAOYSA-N
XLogP5.44
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 55.44
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-methylsulfonylphenyl)-4-phenylpyran-2-one?
The IUPAC name of 6-(4-ethoxyphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one (CID 11213001) is 6-(4-ethoxyphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one.
What is the SMILES notation for 6-(4-ethoxyphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
The canonical SMILES for 6-(4-ethoxyphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one is CCOc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(S(C)(=O)=O)cc3)c(=O)o2)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
The InChIKey is UPZNCVBAWLLXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O5S/c1-3-30-21-13-9-19(10-14-21)24-17-23(18-7-5-4-6-8-18)25(26(27)31-24)20-11-15-22(16-12-20)32(2,28)29/h4-17H,3H2,1-2H3.
What are the key properties of 6-(4-ethoxyphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
6-(4-ethoxyphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one has a molecular weight of 446.52 g/mol, XLogP of 5.44, 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-methylsulfonylphenyl)-4-phenylpyran-2-one is sourced from PubChem (CID 11213001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).