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

C28H26FN3O5 — CID 126107921

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

2-[(4E)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide (PubChem CID 126107921) has the molecular formula C28H26FN3O5 and a molecular weight of 503.53 g/mol. Its IUPAC name is 2-[(4E)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 126107921
• Molecular Formula: C28H26FN3O5
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.19
• IUPAC Name: 2-[(4E)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCc1cccc(F)c1
• InChI: InChI=1S/C28H26FN3O5/c1-3-36-25-15-19(10-11-24(25)37-17-20-7-5-8-21(29)13-20)14-23-27(34)32(28(35)31-23)16-26(33)30-22-9-4-6-18(2)12-22/h4-15H,3,16-17H2,1-2H3,(H,30,33)(H,31,35)/b23-14+
• InChIKey: YNJRQWLWFPGVKF-OEAKJJBVSA-N
• XLogP: 4.64
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', '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]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide (CID 126107921) is 2-[(4E)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]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]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[(4E)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide is CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCc1cccc(F)c1.

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

The InChIKey is YNJRQWLWFPGVKF-OEAKJJBVSA-N. The full InChI is InChI=1S/C28H26FN3O5/c1-3-36-25-15-19(10-11-24(25)37-17-20-7-5-8-21(29)13-20)14-23-27(34)32(28(35)31-23)16-26(33)30-22-9-4-6-18(2)12-22/h4-15H,3,16-17H2,1-2H3,(H,30,33)(H,31,35)/b23-14+.

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

2-[(4E)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 503.53 g/mol, XLogP of 4.64, 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]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126107921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).