3-(2-chloro-4-methoxyphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one

C20H17ClO6S — CID 11384636

IUPAC3-(2-chloro-4-methoxyphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one
SMILESCOc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)oc(C)cc2=O)c(Cl)c1
InChIInChI=1S/C20H17ClO6S/c1-12-10-17(22)20(27-18-9-6-14(25-2)11-16(18)21)19(26-12)13-4-7-15(8-5-13)28(3,23)24/h4-11H,1-3H3
InChIKeyKQVXEUPXZOZBRD-UHFFFAOYSA-N
MW420.87 g/mol
LogP4.47
Rot. Bonds5

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

3-(2-chloro-4-methoxyphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one (PubChem CID 11384636) has the molecular formula C20H17ClO6S and a molecular weight of 420.87 g/mol. Its IUPAC name is 3-(2-chloro-4-methoxyphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one.

Molecular Properties

Compound Name3-(2-chloro-4-methoxyphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one
PubChem CID11384636
Molecular FormulaC20H17ClO6S
Molecular Weight420.87 g/mol
Exact Mass420.04
IUPAC Name3-(2-chloro-4-methoxyphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one
SMILESCOc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)oc(C)cc2=O)c(Cl)c1
InChIInChI=1S/C20H17ClO6S/c1-12-10-17(22)20(27-18-9-6-14(25-2)11-16(18)21)19(26-12)13-4-7-15(8-5-13)28(3,23)24/h4-11H,1-3H3
InChIKeyKQVXEUPXZOZBRD-UHFFFAOYSA-N
XLogP4.47
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenoxy]pyran-4-one
CID 11281693
6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenoxy]pyran-4-one
CID 11396529
6-(difluoromethyl)-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one
CID 10223003
3-(4-bromo-2-fluorophenoxy)-6-(hydroxymethyl)-2-(4-methylsulfonylphenyl)pyran-4-one
CID 10227023
3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 142639582
ethane;1-methoxy-4-(4-methylsulfonylphenyl)benzene
CID 178021932
3-cyclohexyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one
CID 11439406
[5-(2,4-difluorophenoxy)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-yl]methyl acetate
CID 90685029
[3-chloro-4-(4-methylsulfonylphenoxy)phenyl]methanamine
CID 63086683
1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
CID 5210323
3-(3-chloro-4-methoxyphenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1H-pyrrole
CID 15462485
4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 163575479

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methoxyphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
The IUPAC name of 3-(2-chloro-4-methoxyphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one (CID 11384636) is 3-(2-chloro-4-methoxyphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one.
What is the SMILES notation for 3-(2-chloro-4-methoxyphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
The canonical SMILES for 3-(2-chloro-4-methoxyphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one is COc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)oc(C)cc2=O)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-methoxyphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
The InChIKey is KQVXEUPXZOZBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO6S/c1-12-10-17(22)20(27-18-9-6-14(25-2)11-16(18)21)19(26-12)13-4-7-15(8-5-13)28(3,23)24/h4-11H,1-3H3.
What are the key properties of 3-(2-chloro-4-methoxyphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
3-(2-chloro-4-methoxyphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one has a molecular weight of 420.87 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methoxyphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one is sourced from PubChem (CID 11384636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).