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

C27H22Br2FN3O5 — CID 126215342

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

2-[(4E)-4-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 126215342) has the molecular formula C27H22Br2FN3O5 and a molecular weight of 647.30 g/mol. Its IUPAC name is 2-[(4E)-4-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126215342
• Molecular Formula: C27H22Br2FN3O5
• Molecular Weight: 647.30 g/mol
• Exact Mass: 644.99
• IUPAC Name: 2-[(4E)-4-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
• SMILES: CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(Br)cc1OCc1ccc(Br)cc1
• InChI: InChI=1S/C27H22Br2FN3O5/c1-2-37-23-12-17(19(29)13-24(23)38-15-16-7-9-18(28)10-8-16)11-22-26(35)33(27(36)32-22)14-25(34)31-21-6-4-3-5-20(21)30/h3-13H,2,14-15H2,1H3,(H,31,34)(H,32,36)/b22-11+
• InChIKey: HHXBBMLIHLGFGW-SSDVNMTOSA-N
• XLogP: 5.86
• 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	647.30
LogP ≤ 5	5.86
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-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide (CID 126215342) is 2-[(4E)-4-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[(4E)-4-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide is CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(Br)cc1OCc1ccc(Br)cc1.

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

The InChIKey is HHXBBMLIHLGFGW-SSDVNMTOSA-N. The full InChI is InChI=1S/C27H22Br2FN3O5/c1-2-37-23-12-17(19(29)13-24(23)38-15-16-7-9-18(28)10-8-16)11-22-26(35)33(27(36)32-22)14-25(34)31-21-6-4-3-5-20(21)30/h3-13H,2,14-15H2,1H3,(H,31,34)(H,32,36)/b22-11+.

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

2-[(4E)-4-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 647.30 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126215342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).