3-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione

C25H19ClN2O4 — CID 110550250

About 3-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione

3-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (PubChem CID 110550250) has the molecular formula C25H19ClN2O4 and a molecular weight of 446.89 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
• PubChem CID: 110550250
• Molecular Formula: C25H19ClN2O4
• Molecular Weight: 446.89 g/mol
• Exact Mass: 446.10
• IUPAC Name: 3-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
• SMILES: Cc1ccc(C2=C(Nc3ccc4c(c3)OCO4)C(=O)N(c3cccc(Cl)c3)C2=O)cc1C
• InChI: InChI=1S/C25H19ClN2O4/c1-14-6-7-16(10-15(14)2)22-23(27-18-8-9-20-21(12-18)32-13-31-20)25(30)28(24(22)29)19-5-3-4-17(26)11-19/h3-12,27H,13H2,1-2H3
• InChIKey: ZAHLGUMWDKRKDT-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.89
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?

The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (CID 110550250) is 3-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.

What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?

The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(Nc3ccc4c(c3)OCO4)C(=O)N(c3cccc(Cl)c3)C2=O)cc1C.

What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?

The InChIKey is ZAHLGUMWDKRKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O4/c1-14-6-7-16(10-15(14)2)22-23(27-18-8-9-20-21(12-18)32-13-31-20)25(30)28(24(22)29)19-5-3-4-17(26)11-19/h3-12,27H,13H2,1-2H3.

What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?

3-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione has a molecular weight of 446.89 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110550250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).