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

C26H19BrF2N4O5 — CID 126217882

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

2-[(4E)-4-[[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 126217882) has the molecular formula C26H19BrF2N4O5 and a molecular weight of 585.36 g/mol. Its IUPAC name is 2-[(4E)-4-[[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126217882
• Molecular Formula: C26H19BrF2N4O5
• Molecular Weight: 585.36 g/mol
• Exact Mass: 584.05
• IUPAC Name: 2-[(4E)-4-[[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
• SMILES: O=C(COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br)Nc1ccc(F)cc1
• InChI: InChI=1S/C26H19BrF2N4O5/c27-18-11-15(5-10-22(18)38-14-24(35)30-17-8-6-16(28)7-9-17)12-21-25(36)33(26(37)32-21)13-23(34)31-20-4-2-1-3-19(20)29/h1-12H,13-14H2,(H,30,35)(H,31,34)(H,32,37)/b21-12+
• InChIKey: NSNWOOFCCHCSRL-CIAFOILYSA-N
• XLogP: 4.28
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.36
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
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-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide (CID 126217882) is 2-[(4E)-4-[[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[(4E)-4-[[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide is O=C(COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br)Nc1ccc(F)cc1.

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

The InChIKey is NSNWOOFCCHCSRL-CIAFOILYSA-N. The full InChI is InChI=1S/C26H19BrF2N4O5/c27-18-11-15(5-10-22(18)38-14-24(35)30-17-8-6-16(28)7-9-17)12-21-25(36)33(26(37)32-21)13-23(34)31-20-4-2-1-3-19(20)29/h1-12H,13-14H2,(H,30,35)(H,31,34)(H,32,37)/b21-12+.

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

2-[(4E)-4-[[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 585.36 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126217882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).