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

C22H21Cl2N3O3 — CID 110557232

IUPAC1-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)cc1
InChIInChI=1S/C22H21Cl2N3O3/c1-25-7-9-26(10-8-25)20-19(14-3-5-18(30-2)6-4-14)21(28)27(22(20)29)17-12-15(23)11-16(24)13-17/h3-6,11-13H,7-10H2,1-2H3
InChIKeySQQWWXMNBPSDGO-UHFFFAOYSA-N
MW446.33 g/mol
LogP3.53
Rot. Bonds4

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

1-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110557232) has the molecular formula C22H21Cl2N3O3 and a molecular weight of 446.33 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110557232
Molecular FormulaC22H21Cl2N3O3
Molecular Weight446.33 g/mol
Exact Mass445.10
IUPAC Name1-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)cc1
InChIInChI=1S/C22H21Cl2N3O3/c1-25-7-9-26(10-8-25)20-19(14-3-5-18(30-2)6-4-14)21(28)27(22(20)29)17-12-15(23)11-16(24)13-17/h3-6,11-13H,7-10H2,1-2H3
InChIKeySQQWWXMNBPSDGO-UHFFFAOYSA-N
XLogP3.53
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110557226
3-(4-methoxyphenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110557863
1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110560737
1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110548182
1-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573947
1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570782
1-(3,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557087
3-(4-methoxyphenyl)-1-phenyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110557556
3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110568997
3-(4-chlorophenyl)-1-(4-ethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570639
3-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110569121
1-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110556405

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (CID 110557232) is 1-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is COc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)cc1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is SQQWWXMNBPSDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3/c1-25-7-9-26(10-8-25)20-19(14-3-5-18(30-2)6-4-14)21(28)27(22(20)29)17-12-15(23)11-16(24)13-17/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of 1-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
1-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 446.33 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110557232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).