2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide

C28H25BrN4O7 — CID 126251423

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

2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide (PubChem CID 126251423) has the molecular formula C28H25BrN4O7 and a molecular weight of 609.43 g/mol. Its IUPAC name is 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
• PubChem CID: 126251423
• Molecular Formula: C28H25BrN4O7
• Molecular Weight: 609.43 g/mol
• Exact Mass: 608.09
• IUPAC Name: 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
• SMILES: CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccc([N+](=O)[O-])cc3)cc2Br)C1=O
• InChI: InChI=1S/C28H25BrN4O7/c1-3-18-6-4-5-7-22(18)30-26(34)15-32-27(35)23(31-28(32)36)12-19-13-24(39-2)25(14-21(19)29)40-16-17-8-10-20(11-9-17)33(37)38/h4-14H,3,15-16H2,1-2H3,(H,30,34)(H,31,36)/b23-12+
• InChIKey: PPVXZDKYFCIUNA-FSJBWODESA-N
• XLogP: 5.04
• TPSA: 140.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.43
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide (CID 126251423) is 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide.

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

The canonical SMILES for 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccc([N+](=O)[O-])cc3)cc2Br)C1=O.

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

The InChIKey is PPVXZDKYFCIUNA-FSJBWODESA-N. The full InChI is InChI=1S/C28H25BrN4O7/c1-3-18-6-4-5-7-22(18)30-26(34)15-32-27(35)23(31-28(32)36)12-19-13-24(39-2)25(14-21(19)29)40-16-17-8-10-20(11-9-17)33(37)38/h4-14H,3,15-16H2,1-2H3,(H,30,34)(H,31,36)/b23-12+.

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

2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide has a molecular weight of 609.43 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 126251423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).