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

C22H21Cl2N3O3 — CID 110567085

IUPAC1-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(N2CCN(C)CC2)C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C22H21Cl2N3O3/c1-25-9-11-26(12-10-25)20-19(15-5-3-4-6-18(15)30-2)21(28)27(22(20)29)14-7-8-16(23)17(24)13-14/h3-8,13H,9-12H2,1-2H3
InChIKeyLUTZKRBLWJGSGJ-UHFFFAOYSA-N
MW446.33 g/mol
LogP3.53
Rot. Bonds4

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

1-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110567085) has the molecular formula C22H21Cl2N3O3 and a molecular weight of 446.33 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110567085
Molecular FormulaC22H21Cl2N3O3
Molecular Weight446.33 g/mol
Exact Mass445.10
IUPAC Name1-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(N2CCN(C)CC2)C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C22H21Cl2N3O3/c1-25-9-11-26(12-10-25)20-19(15-5-3-4-6-18(15)30-2)21(28)27(22(20)29)14-7-8-16(23)17(24)13-14/h3-8,13H,9-12H2,1-2H3
InChIKeyLUTZKRBLWJGSGJ-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-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110567081
1-(3-chloro-4-methoxyphenyl)-3-(2-methoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110566761
3-(2,4-dichlorophenyl)-1-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110568882
1-(3-chloro-4-methylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110567499
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110566864
3-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566677
3-(2-methoxyphenyl)-1-(3-methoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110565222
3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110567615
3-(2-methoxyphenyl)-4-morpholin-4-yl-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110567613
1-(3-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565254
1-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110566974
1-(3-chloro-2-methylphenyl)-3-(2-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110566706

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (CID 110567085) is 1-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is COc1ccccc1C1=C(N2CCN(C)CC2)C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is LUTZKRBLWJGSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3/c1-25-9-11-26(12-10-25)20-19(15-5-3-4-6-18(15)30-2)21(28)27(22(20)29)14-7-8-16(23)17(24)13-14/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
1-(3,4-dichlorophenyl)-3-(2-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-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110567085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).