3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione

C22H16ClNO3S — CID 110571022

IUPAC3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(c2ccc(Cl)cc2)C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C22H16ClNO3S/c23-16-10-8-15(9-11-16)19-20(28-13-12-25)22(27)24(21(19)26)18-7-3-5-14-4-1-2-6-17(14)18/h1-11,25H,12-13H2
InChIKeyOGARWSSGFQYCJH-UHFFFAOYSA-N
MW409.89 g/mol
LogP4.50
Rot. Bonds5

About 3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione

3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione (PubChem CID 110571022) has the molecular formula C22H16ClNO3S and a molecular weight of 409.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione
PubChem CID110571022
Molecular FormulaC22H16ClNO3S
Molecular Weight409.89 g/mol
Exact Mass409.05
IUPAC Name3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(c2ccc(Cl)cc2)C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C22H16ClNO3S/c23-16-10-8-15(9-11-16)19-20(28-13-12-25)22(27)24(21(19)26)18-7-3-5-14-4-1-2-6-17(14)18/h1-11,25H,12-13H2
InChIKeyOGARWSSGFQYCJH-UHFFFAOYSA-N
XLogP4.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110570858
1-(2,5-dichlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110562180
1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110560537
3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110570938
1-benzyl-3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569513
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110558134
1-(2,5-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110546005
3-(4-chlorophenyl)-1-(3,5-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569023
1-(3-chlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557644
1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542111
3-(2,4-dichlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110568944
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110571336

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione (CID 110571022) is 3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione is O=C1C(SCCO)=C(c2ccc(Cl)cc2)C(=O)N1c1cccc2ccccc12.
What is the InChIKey of 3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione?
The InChIKey is OGARWSSGFQYCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO3S/c23-16-10-8-15(9-11-16)19-20(28-13-12-25)22(27)24(21(19)26)18-7-3-5-14-4-1-2-6-17(14)18/h1-11,25H,12-13H2.
What are the key properties of 3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione?
3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione has a molecular weight of 409.89 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 110571022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).