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

C28H25FIN3O5 — CID 126106675

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

2-[(4E)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide (PubChem CID 126106675) has the molecular formula C28H25FIN3O5 and a molecular weight of 629.43 g/mol. Its IUPAC name is 2-[(4E)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 126106675
• Molecular Formula: C28H25FIN3O5
• Molecular Weight: 629.43 g/mol
• Exact Mass: 629.08
• IUPAC Name: 2-[(4E)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(I)c1OCc1cccc(F)c1
• InChI: InChI=1S/C28H25FIN3O5/c1-3-37-24-14-19(12-22(30)26(24)38-16-18-7-5-8-20(29)11-18)13-23-27(35)33(28(36)32-23)15-25(34)31-21-9-4-6-17(2)10-21/h4-14H,3,15-16H2,1-2H3,(H,31,34)(H,32,36)/b23-13+
• InChIKey: MUFCWHATGJVTNW-YDZHTSKRSA-N
• XLogP: 5.25
• 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	629.43
LogP ≤ 5	5.25
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-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide (CID 126106675) is 2-[(4E)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(4E)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide is CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(I)c1OCc1cccc(F)c1.

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

The InChIKey is MUFCWHATGJVTNW-YDZHTSKRSA-N. The full InChI is InChI=1S/C28H25FIN3O5/c1-3-37-24-14-19(12-22(30)26(24)38-16-18-7-5-8-20(29)11-18)13-23-27(35)33(28(36)32-23)15-25(34)31-21-9-4-6-17(2)10-21/h4-14H,3,15-16H2,1-2H3,(H,31,34)(H,32,36)/b23-13+.

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

2-[(4E)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 629.43 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126106675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).