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

C26H22O4S — CID 11327882

IUPAC6-(4-ethylphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one
SMILESCCc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)c(=O)o2)cc1
InChIInChI=1S/C26H22O4S/c1-3-18-9-11-20(12-10-18)24-17-23(19-13-15-22(16-14-19)31(2,28)29)25(26(27)30-24)21-7-5-4-6-8-21/h4-17H,3H2,1-2H3
InChIKeyTUCFIJMNDRFCCX-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.61
Rot. Bonds5

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

6-(4-ethylphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one (PubChem CID 11327882) has the molecular formula C26H22O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 6-(4-ethylphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one.

Molecular Properties

Compound Name6-(4-ethylphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one
PubChem CID11327882
Molecular FormulaC26H22O4S
Molecular Weight430.53 g/mol
Exact Mass430.12
IUPAC Name6-(4-ethylphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one
SMILESCCc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)c(=O)o2)cc1
InChIInChI=1S/C26H22O4S/c1-3-18-9-11-20(12-10-18)24-17-23(19-13-15-22(16-14-19)31(2,28)29)25(26(27)30-24)21-7-5-4-6-8-21/h4-17H,3H2,1-2H3
InChIKeyTUCFIJMNDRFCCX-UHFFFAOYSA-N
XLogP5.61
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one?
The IUPAC name of 6-(4-ethylphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one (CID 11327882) is 6-(4-ethylphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one.
What is the SMILES notation for 6-(4-ethylphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one?
The canonical SMILES for 6-(4-ethylphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one is CCc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)c(=O)o2)cc1.
What is the InChIKey of 6-(4-ethylphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one?
The InChIKey is TUCFIJMNDRFCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O4S/c1-3-18-9-11-20(12-10-18)24-17-23(19-13-15-22(16-14-19)31(2,28)29)25(26(27)30-24)21-7-5-4-6-8-21/h4-17H,3H2,1-2H3.
What are the key properties of 6-(4-ethylphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one?
6-(4-ethylphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one has a molecular weight of 430.53 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one is sourced from PubChem (CID 11327882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).