4-chloro-5-[2-[4-chloro-2-(4-hydroxybut-1-ynyl)phenoxy]-5-ethylsulfonylphenyl]-1-methylpyridin-2-one

C24H21Cl2NO5S — CID 118137821

IUPAC4-chloro-5-[2-[4-chloro-2-(4-hydroxybut-1-ynyl)phenoxy]-5-ethylsulfonylphenyl]-1-methylpyridin-2-one
SMILESCCS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2C#CCCO)c(-c2cn(C)c(=O)cc2Cl)c1
InChIInChI=1S/C24H21Cl2NO5S/c1-3-33(30,31)18-8-10-23(19(13-18)20-15-27(2)24(29)14-21(20)26)32-22-9-7-17(25)12-16(22)6-4-5-11-28/h7-10,12-15,28H,3,5,11H2,1-2H3
InChIKeyMMVCZPOENJJXNE-UHFFFAOYSA-N
MW506.41 g/mol
LogP4.68
Rot. Bonds6

About 4-chloro-5-[2-[4-chloro-2-(4-hydroxybut-1-ynyl)phenoxy]-5-ethylsulfonylphenyl]-1-methylpyridin-2-one

4-chloro-5-[2-[4-chloro-2-(4-hydroxybut-1-ynyl)phenoxy]-5-ethylsulfonylphenyl]-1-methylpyridin-2-one (PubChem CID 118137821) has the molecular formula C24H21Cl2NO5S and a molecular weight of 506.41 g/mol. Its IUPAC name is 4-chloro-5-[2-[4-chloro-2-(4-hydroxybut-1-ynyl)phenoxy]-5-ethylsulfonylphenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-chloro-5-[2-[4-chloro-2-(4-hydroxybut-1-ynyl)phenoxy]-5-ethylsulfonylphenyl]-1-methylpyridin-2-one
PubChem CID118137821
Molecular FormulaC24H21Cl2NO5S
Molecular Weight506.41 g/mol
Exact Mass505.05
IUPAC Name4-chloro-5-[2-[4-chloro-2-(4-hydroxybut-1-ynyl)phenoxy]-5-ethylsulfonylphenyl]-1-methylpyridin-2-one
SMILESCCS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2C#CCCO)c(-c2cn(C)c(=O)cc2Cl)c1
InChIInChI=1S/C24H21Cl2NO5S/c1-3-33(30,31)18-8-10-23(19(13-18)20-15-27(2)24(29)14-21(20)26)32-22-9-7-17(25)12-16(22)6-4-5-11-28/h7-10,12-15,28H,3,5,11H2,1-2H3
InChIKeyMMVCZPOENJJXNE-UHFFFAOYSA-N
XLogP4.68
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.41
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-[4-chloro-2-(4-hydroxybut-1-ynyl)phenoxy]-5-ethylsulfonylphenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-chloro-5-[2-[4-chloro-2-(4-hydroxybut-1-ynyl)phenoxy]-5-ethylsulfonylphenyl]-1-methylpyridin-2-one (CID 118137821) is 4-chloro-5-[2-[4-chloro-2-(4-hydroxybut-1-ynyl)phenoxy]-5-ethylsulfonylphenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-chloro-5-[2-[4-chloro-2-(4-hydroxybut-1-ynyl)phenoxy]-5-ethylsulfonylphenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-chloro-5-[2-[4-chloro-2-(4-hydroxybut-1-ynyl)phenoxy]-5-ethylsulfonylphenyl]-1-methylpyridin-2-one is CCS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2C#CCCO)c(-c2cn(C)c(=O)cc2Cl)c1.
What is the InChIKey of 4-chloro-5-[2-[4-chloro-2-(4-hydroxybut-1-ynyl)phenoxy]-5-ethylsulfonylphenyl]-1-methylpyridin-2-one?
The InChIKey is MMVCZPOENJJXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2NO5S/c1-3-33(30,31)18-8-10-23(19(13-18)20-15-27(2)24(29)14-21(20)26)32-22-9-7-17(25)12-16(22)6-4-5-11-28/h7-10,12-15,28H,3,5,11H2,1-2H3.
What are the key properties of 4-chloro-5-[2-[4-chloro-2-(4-hydroxybut-1-ynyl)phenoxy]-5-ethylsulfonylphenyl]-1-methylpyridin-2-one?
4-chloro-5-[2-[4-chloro-2-(4-hydroxybut-1-ynyl)phenoxy]-5-ethylsulfonylphenyl]-1-methylpyridin-2-one has a molecular weight of 506.41 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-[4-chloro-2-(4-hydroxybut-1-ynyl)phenoxy]-5-ethylsulfonylphenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 118137821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).