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

C27H20BrClN4O4 — CID 126020148

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

2-[(4E)-4-[[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 126020148) has the molecular formula C27H20BrClN4O4 and a molecular weight of 579.84 g/mol. Its IUPAC name is 2-[(4E)-4-[[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 126020148
• Molecular Formula: C27H20BrClN4O4
• Molecular Weight: 579.84 g/mol
• Exact Mass: 578.04
• IUPAC Name: 2-[(4E)-4-[[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Cl)c(OCc4ccccc4C#N)c(Br)c3)C2=O)cc1
• InChI: InChI=1S/C27H20BrClN4O4/c1-16-6-8-20(9-7-16)31-24(34)14-33-26(35)23(32-27(33)36)12-17-10-21(28)25(22(29)11-17)37-15-19-5-3-2-4-18(19)13-30/h2-12H,14-15H2,1H3,(H,31,34)(H,32,36)/b23-12+
• InChIKey: BKENOPUIUPEHNF-FSJBWODESA-N
• XLogP: 5.39
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.84
LogP ≤ 5	5.39
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-[[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide (CID 126020148) is 2-[(4E)-4-[[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(4E)-4-[[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Cl)c(OCc4ccccc4C#N)c(Br)c3)C2=O)cc1.

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

The InChIKey is BKENOPUIUPEHNF-FSJBWODESA-N. The full InChI is InChI=1S/C27H20BrClN4O4/c1-16-6-8-20(9-7-16)31-24(34)14-33-26(35)23(32-27(33)36)12-17-10-21(28)25(22(29)11-17)37-15-19-5-3-2-4-18(19)13-30/h2-12H,14-15H2,1H3,(H,31,34)(H,32,36)/b23-12+.

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

2-[(4E)-4-[[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 579.84 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126020148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).