(5E)-5-[[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione

C22H16BrCl2N3O2 — CID 126180727

About (5E)-5-[[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione

(5E)-5-[[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione (PubChem CID 126180727) has the molecular formula C22H16BrCl2N3O2 and a molecular weight of 505.20 g/mol. Its IUPAC name is (5E)-5-[[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
• PubChem CID: 126180727
• Molecular Formula: C22H16BrCl2N3O2
• Molecular Weight: 505.20 g/mol
• Exact Mass: 502.98
• IUPAC Name: (5E)-5-[[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
• SMILES: Cc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(Br)c(Cl)c1
• InChI: InChI=1S/C22H16BrCl2N3O2/c1-12-9-14(13(2)27(12)17-7-8-18(23)19(25)11-17)10-20-21(29)28(22(30)26-20)16-5-3-15(24)4-6-16/h3-11H,1-2H3,(H,26,30)/b20-10+
• InChIKey: UDTZLWRTNJGYAI-KEBDBYFISA-N
• XLogP: 6.26
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.20
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione (CID 126180727) is (5E)-5-[[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione is Cc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(Br)c(Cl)c1.

What is the InChIKey of (5E)-5-[[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione?

The InChIKey is UDTZLWRTNJGYAI-KEBDBYFISA-N. The full InChI is InChI=1S/C22H16BrCl2N3O2/c1-12-9-14(13(2)27(12)17-7-8-18(23)19(25)11-17)10-20-21(29)28(22(30)26-20)16-5-3-15(24)4-6-16/h3-11H,1-2H3,(H,26,30)/b20-10+.

What are the key properties of (5E)-5-[[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione?

(5E)-5-[[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione has a molecular weight of 505.20 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 126180727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).