6-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyridin-2-one

C21H21NO5S — CID 71813336

IUPAC6-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyridin-2-one
SMILESCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2cccc(=O)[nH]2)c1
InChIInChI=1S/C21H21NO5S/c1-14(2)26-17-11-15(20-5-4-6-21(23)22-20)12-18(13-17)27-16-7-9-19(10-8-16)28(3,24)25/h4-14H,1-3H3,(H,22,23)
InChIKeyOQYYUJDLDQVJBY-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.02
Rot. Bonds6

About 6-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyridin-2-one

6-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyridin-2-one (PubChem CID 71813336) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 6-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyridin-2-one
PubChem CID71813336
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name6-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyridin-2-one
SMILESCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2cccc(=O)[nH]2)c1
InChIInChI=1S/C21H21NO5S/c1-14(2)26-17-11-15(20-5-4-6-21(23)22-20)12-18(13-17)27-16-7-9-19(10-8-16)28(3,24)25/h4-14H,1-3H3,(H,22,23)
InChIKeyOQYYUJDLDQVJBY-UHFFFAOYSA-N
XLogP4.02
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyridin-2-one?
The IUPAC name of 6-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyridin-2-one (CID 71813336) is 6-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyridin-2-one.
What is the SMILES notation for 6-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyridin-2-one?
The canonical SMILES for 6-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyridin-2-one is CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2cccc(=O)[nH]2)c1.
What is the InChIKey of 6-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyridin-2-one?
The InChIKey is OQYYUJDLDQVJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-14(2)26-17-11-15(20-5-4-6-21(23)22-20)12-18(13-17)27-16-7-9-19(10-8-16)28(3,24)25/h4-14H,1-3H3,(H,22,23).
What are the key properties of 6-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyridin-2-one?
6-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyridin-2-one has a molecular weight of 399.47 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyridin-2-one is sourced from PubChem (CID 71813336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).