(5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione

C25H24BrN3O3 — CID 126174611

About (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione

(5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione (PubChem CID 126174611) has the molecular formula C25H24BrN3O3 and a molecular weight of 494.39 g/mol. Its IUPAC name is (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione
• PubChem CID: 126174611
• Molecular Formula: C25H24BrN3O3
• Molecular Weight: 494.39 g/mol
• Exact Mass: 493.10
• IUPAC Name: (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione
• SMILES: CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(OCc4ccc(Br)cc4)cc3)c2C)C1=O
• InChI: InChI=1S/C25H24BrN3O3/c1-4-28-24(30)23(27-25(28)31)14-19-13-16(2)29(17(19)3)21-9-11-22(12-10-21)32-15-18-5-7-20(26)8-6-18/h5-14H,4,15H2,1-3H3,(H,27,31)/b23-14+
• InChIKey: QLIYXQBZTVDYBT-OEAKJJBVSA-N
• XLogP: 5.35
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.39
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione (CID 126174611) is (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione is CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(OCc4ccc(Br)cc4)cc3)c2C)C1=O.

What is the InChIKey of (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione?

The InChIKey is QLIYXQBZTVDYBT-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H24BrN3O3/c1-4-28-24(30)23(27-25(28)31)14-19-13-16(2)29(17(19)3)21-9-11-22(12-10-21)32-15-18-5-7-20(26)8-6-18/h5-14H,4,15H2,1-3H3,(H,27,31)/b23-14+.

What are the key properties of (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione?

(5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione has a molecular weight of 494.39 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione is sourced from PubChem (CID 126174611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).