1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione

C29H29N3O2 — CID 110573815

IUPAC1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(c4ccccc4)CC3)C(=O)N(c3cccc(C)c3C)C2=O)cc1
InChIInChI=1S/C29H29N3O2/c1-20-12-14-23(15-13-20)26-27(31-18-16-30(17-19-31)24-9-5-4-6-10-24)29(34)32(28(26)33)25-11-7-8-21(2)22(25)3/h4-15H,16-19H2,1-3H3
InChIKeyJWKQXOJVOZDUEO-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.72
Rot. Bonds4

About 1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione

1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110573815) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110573815
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Name1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(c4ccccc4)CC3)C(=O)N(c3cccc(C)c3C)C2=O)cc1
InChIInChI=1S/C29H29N3O2/c1-20-12-14-23(15-13-20)26-27(31-18-16-30(17-19-31)24-9-5-4-6-10-24)29(34)32(28(26)33)25-11-7-8-21(2)22(25)3/h4-15H,16-19H2,1-3H3
InChIKeyJWKQXOJVOZDUEO-UHFFFAOYSA-N
XLogP4.72
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.72
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

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561546
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,4-diphenylpyrrole-2,5-dione
CID 110561095
1-(2,4-dimethylphenyl)-3-phenyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110561821
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545764
1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110545069
1-(2,3-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573808
3-(2,3-dihydroindol-1-yl)-1-(2,3-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573827
1-(2,3-dimethylphenyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542290
1-(2-methylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110574602
3-(4-chlorophenyl)-1-(3-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570917
3-(4-methylphenyl)-1-naphthalen-1-yl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110574193
1,3-bis(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544646

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione (CID 110573815) is 1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCN(c4ccccc4)CC3)C(=O)N(c3cccc(C)c3C)C2=O)cc1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is JWKQXOJVOZDUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2/c1-20-12-14-23(15-13-20)26-27(31-18-16-30(17-19-31)24-9-5-4-6-10-24)29(34)32(28(26)33)25-11-7-8-21(2)22(25)3/h4-15H,16-19H2,1-3H3.
What are the key properties of 1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione?
1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 451.57 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110573815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).