2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide

C28H25BrIN3O5 — CID 126030451

About 2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide

2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 126030451) has the molecular formula C28H25BrIN3O5 and a molecular weight of 690.33 g/mol. Its IUPAC name is 2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 126030451
• Molecular Formula: C28H25BrIN3O5
• Molecular Weight: 690.33 g/mol
• Exact Mass: 689.00
• IUPAC Name: 2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(I)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C28H25BrIN3O5/c1-3-37-24-14-19(12-22(30)26(24)38-16-18-6-8-20(29)9-7-18)13-23-27(35)33(28(36)32-23)15-25(34)31-21-10-4-17(2)5-11-21/h4-14H,3,15-16H2,1-2H3,(H,31,34)(H,32,36)/b23-13+
• InChIKey: LLUURXUUQJNOEH-YDZHTSKRSA-N
• XLogP: 5.87
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.33
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide (CID 126030451) is 2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide is CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(I)c1OCc1ccc(Br)cc1.

What is the InChIKey of 2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?

The InChIKey is LLUURXUUQJNOEH-YDZHTSKRSA-N. The full InChI is InChI=1S/C28H25BrIN3O5/c1-3-37-24-14-19(12-22(30)26(24)38-16-18-6-8-20(29)9-7-18)13-23-27(35)33(28(36)32-23)15-25(34)31-21-10-4-17(2)5-11-21/h4-14H,3,15-16H2,1-2H3,(H,31,34)(H,32,36)/b23-13+.

What are the key properties of 2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?

2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 690.33 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126030451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).