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

C25H17Br2F2N3O4 — CID 126217959

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

2-[(4E)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 126217959) has the molecular formula C25H17Br2F2N3O4 and a molecular weight of 621.23 g/mol. Its IUPAC name is 2-[(4E)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126217959
• Molecular Formula: C25H17Br2F2N3O4
• Molecular Weight: 621.23 g/mol
• Exact Mass: 618.96
• IUPAC Name: 2-[(4E)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
• SMILES: O=C(CN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)C1=O)Nc1ccccc1F
• InChI: InChI=1S/C25H17Br2F2N3O4/c26-17-9-15(10-18(27)23(17)36-13-14-5-7-16(28)8-6-14)11-21-24(34)32(25(35)31-21)12-22(33)30-20-4-2-1-3-19(20)29/h1-11H,12-13H2,(H,30,33)(H,31,35)/b21-11+
• InChIKey: KBAWVTVWMQRGSZ-SRZZPIQSSA-N
• XLogP: 5.60
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.23
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 2-[(4E)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide (CID 126217959) is 2-[(4E)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[(4E)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide is O=C(CN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)C1=O)Nc1ccccc1F.

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

The InChIKey is KBAWVTVWMQRGSZ-SRZZPIQSSA-N. The full InChI is InChI=1S/C25H17Br2F2N3O4/c26-17-9-15(10-18(27)23(17)36-13-14-5-7-16(28)8-6-14)11-21-24(34)32(25(35)31-21)12-22(33)30-20-4-2-1-3-19(20)29/h1-11H,12-13H2,(H,30,33)(H,31,35)/b21-11+.

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

2-[(4E)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 621.23 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126217959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).