6-methyl-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one

C20H18O5S — CID 11187835

IUPAC6-methyl-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one
SMILESCc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)oc(C)cc2=O)cc1
InChIInChI=1S/C20H18O5S/c1-13-4-8-16(9-5-13)25-20-18(21)12-14(2)24-19(20)15-6-10-17(11-7-15)26(3,22)23/h4-12H,1-3H3
InChIKeyRDDACGGTEDFKEE-UHFFFAOYSA-N
MW370.43 g/mol
LogP4.12
Rot. Bonds4

About 6-methyl-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one

6-methyl-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one (PubChem CID 11187835) has the molecular formula C20H18O5S and a molecular weight of 370.43 g/mol. Its IUPAC name is 6-methyl-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one.

Molecular Properties

Compound Name6-methyl-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one
PubChem CID11187835
Molecular FormulaC20H18O5S
Molecular Weight370.43 g/mol
Exact Mass370.09
IUPAC Name6-methyl-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one
SMILESCc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)oc(C)cc2=O)cc1
InChIInChI=1S/C20H18O5S/c1-13-4-8-16(9-5-13)25-20-18(21)12-14(2)24-19(20)15-6-10-17(11-7-15)26(3,22)23/h4-12H,1-3H3
InChIKeyRDDACGGTEDFKEE-UHFFFAOYSA-N
XLogP4.12
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-methyl-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-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 6-methyl-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one?
The IUPAC name of 6-methyl-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one (CID 11187835) is 6-methyl-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one.
What is the SMILES notation for 6-methyl-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one?
The canonical SMILES for 6-methyl-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one is Cc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)oc(C)cc2=O)cc1.
What is the InChIKey of 6-methyl-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one?
The InChIKey is RDDACGGTEDFKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5S/c1-13-4-8-16(9-5-13)25-20-18(21)12-14(2)24-19(20)15-6-10-17(11-7-15)26(3,22)23/h4-12H,1-3H3.
What are the key properties of 6-methyl-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one?
6-methyl-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one has a molecular weight of 370.43 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one is sourced from PubChem (CID 11187835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).