3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

C22H21Cl2N3O2 — CID 110568862

IUPAC3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(c3ccc(Cl)cc3Cl)=C(N3CCN(C)CC3)C2=O)cc1
InChIInChI=1S/C22H21Cl2N3O2/c1-14-3-6-16(7-4-14)27-21(28)19(17-8-5-15(23)13-18(17)24)20(22(27)29)26-11-9-25(2)10-12-26/h3-8,13H,9-12H2,1-2H3
InChIKeyXUPJVXMWKFHKMW-UHFFFAOYSA-N
MW430.34 g/mol
LogP3.83
Rot. Bonds3

About 3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110568862) has the molecular formula C22H21Cl2N3O2 and a molecular weight of 430.34 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110568862
Molecular FormulaC22H21Cl2N3O2
Molecular Weight430.34 g/mol
Exact Mass429.10
IUPAC Name3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(c3ccc(Cl)cc3Cl)=C(N3CCN(C)CC3)C2=O)cc1
InChIInChI=1S/C22H21Cl2N3O2/c1-14-3-6-16(7-4-14)27-21(28)19(17-8-5-15(23)13-18(17)24)20(22(27)29)26-11-9-25(2)10-12-26/h3-8,13H,9-12H2,1-2H3
InChIKeyXUPJVXMWKFHKMW-UHFFFAOYSA-N
XLogP3.83
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2,4-dichlorophenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110568914
1-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573947
3-(2,4-dimethylphenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580127
3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione
CID 110568790
3-(2,4-dichlorophenyl)-1-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110568882
3-(2,4-dichlorophenyl)-4-hydroxy-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110581784
3-(2,4-dichlorophenyl)-1-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110568221
3-(2,4-dichlorophenyl)-1-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110568715
1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570782
3-(2,4-dichlorophenyl)-1-methyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110568220
1-(4-tert-butylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110574028
3-(4-chlorophenyl)-1-(4-ethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570639

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (CID 110568862) is 3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is Cc1ccc(N2C(=O)C(c3ccc(Cl)cc3Cl)=C(N3CCN(C)CC3)C2=O)cc1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is XUPJVXMWKFHKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O2/c1-14-3-6-16(7-4-14)27-21(28)19(17-8-5-15(23)13-18(17)24)20(22(27)29)26-11-9-25(2)10-12-26/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 430.34 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110568862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).