3-(2,4-dichlorophenyl)-1-(3,5-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione

C20H17Cl2NO3S — CID 110568658

IUPAC3-(2,4-dichlorophenyl)-1-(3,5-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESCc1cc(C)cc(N2C(=O)C(SCCO)=C(c3ccc(Cl)cc3Cl)C2=O)c1
InChIInChI=1S/C20H17Cl2NO3S/c1-11-7-12(2)9-14(8-11)23-19(25)17(18(20(23)26)27-6-5-24)15-4-3-13(21)10-16(15)22/h3-4,7-10,24H,5-6H2,1-2H3
InChIKeyRPVUHQXBGRBLDJ-UHFFFAOYSA-N
MW422.33 g/mol
LogP4.62
Rot. Bonds5

About 3-(2,4-dichlorophenyl)-1-(3,5-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione

3-(2,4-dichlorophenyl)-1-(3,5-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (PubChem CID 110568658) has the molecular formula C20H17Cl2NO3S and a molecular weight of 422.33 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-(3,5-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-(3,5-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
PubChem CID110568658
Molecular FormulaC20H17Cl2NO3S
Molecular Weight422.33 g/mol
Exact Mass421.03
IUPAC Name3-(2,4-dichlorophenyl)-1-(3,5-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESCc1cc(C)cc(N2C(=O)C(SCCO)=C(c3ccc(Cl)cc3Cl)C2=O)c1
InChIInChI=1S/C20H17Cl2NO3S/c1-11-7-12(2)9-14(8-11)23-19(25)17(18(20(23)26)27-6-5-24)15-4-3-13(21)10-16(15)22/h3-4,7-10,24H,5-6H2,1-2H3
InChIKeyRPVUHQXBGRBLDJ-UHFFFAOYSA-N
XLogP4.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 54.62
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

3-(2,4-dichlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110568944
3-(2,4-dichlorophenyl)-1-(2,5-difluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110568977
3-(2,4-dichlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110568464
3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110570938
3-(2,4-dichlorophenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110568563
1,3-bis(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110570858
3-(4-chlorophenyl)-1-(3,5-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569023
1-(2,5-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110580543
3-(2,4-dichlorophenyl)-4-hydroxy-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110581784
1-(2,5-dichlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110562180
3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110568943
1-(3-chlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557644

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-(3,5-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-(3,5-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (CID 110568658) is 3-(2,4-dichlorophenyl)-1-(3,5-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-(3,5-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-(3,5-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is Cc1cc(C)cc(N2C(=O)C(SCCO)=C(c3ccc(Cl)cc3Cl)C2=O)c1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-(3,5-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is RPVUHQXBGRBLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO3S/c1-11-7-12(2)9-14(8-11)23-19(25)17(18(20(23)26)27-6-5-24)15-4-3-13(21)10-16(15)22/h3-4,7-10,24H,5-6H2,1-2H3.
What are the key properties of 3-(2,4-dichlorophenyl)-1-(3,5-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
3-(2,4-dichlorophenyl)-1-(3,5-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 422.33 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-(3,5-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 110568658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).