2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide

C28H23FN4O5 — CID 126206323

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

2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 126206323) has the molecular formula C28H23FN4O5 and a molecular weight of 514.51 g/mol. Its IUPAC name is 2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126206323
• Molecular Formula: C28H23FN4O5
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.17
• IUPAC Name: 2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
• SMILES: CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCc1ccccc1C#N
• InChI: InChI=1S/C28H23FN4O5/c1-2-37-25-14-18(11-12-24(25)38-17-20-8-4-3-7-19(20)15-30)13-23-27(35)33(28(36)32-23)16-26(34)31-22-10-6-5-9-21(22)29/h3-14H,2,16-17H2,1H3,(H,31,34)(H,32,36)/b23-13+
• InChIKey: GOYFTWNCUQMTFC-YDZHTSKRSA-N
• XLogP: 4.21
• TPSA: 120.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide (CID 126206323) is 2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide is CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCc1ccccc1C#N.

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

The InChIKey is GOYFTWNCUQMTFC-YDZHTSKRSA-N. The full InChI is InChI=1S/C28H23FN4O5/c1-2-37-25-14-18(11-12-24(25)38-17-20-8-4-3-7-19(20)15-30)13-23-27(35)33(28(36)32-23)16-26(34)31-22-10-6-5-9-21(22)29/h3-14H,2,16-17H2,1H3,(H,31,34)(H,32,36)/b23-13+.

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

2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 514.51 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126206323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).