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

C27H23BrFN3O5 — CID 126225172

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

2-[(4E)-4-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 126225172) has the molecular formula C27H23BrFN3O5 and a molecular weight of 568.40 g/mol. Its IUPAC name is 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126225172
• Molecular Formula: C27H23BrFN3O5
• Molecular Weight: 568.40 g/mol
• Exact Mass: 567.08
• IUPAC Name: 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
• SMILES: COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(Br)cc1OCc1cccc(C)c1
• InChI: InChI=1S/C27H23BrFN3O5/c1-16-6-5-7-17(10-16)15-37-24-13-19(28)18(12-23(24)36-2)11-22-26(34)32(27(35)31-22)14-25(33)30-21-9-4-3-8-20(21)29/h3-13H,14-15H2,1-2H3,(H,30,33)(H,31,35)/b22-11+
• InChIKey: ZEFSATAGDRVOSC-SSDVNMTOSA-N
• XLogP: 5.02
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.40
LogP ≤ 5	5.02
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-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide (CID 126225172) is 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide is COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(Br)cc1OCc1cccc(C)c1.

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

The InChIKey is ZEFSATAGDRVOSC-SSDVNMTOSA-N. The full InChI is InChI=1S/C27H23BrFN3O5/c1-16-6-5-7-17(10-16)15-37-24-13-19(28)18(12-23(24)36-2)11-22-26(34)32(27(35)31-22)14-25(33)30-21-9-4-3-8-20(21)29/h3-13H,14-15H2,1-2H3,(H,30,33)(H,31,35)/b22-11+.

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

2-[(4E)-4-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 568.40 g/mol, XLogP of 5.02, 8 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-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126225172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).