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

C29H27BrN4O7 — CID 126248755

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

2-[(4E)-4-[[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide (PubChem CID 126248755) has the molecular formula C29H27BrN4O7 and a molecular weight of 623.46 g/mol. Its IUPAC name is 2-[(4E)-4-[[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
• PubChem CID: 126248755
• Molecular Formula: C29H27BrN4O7
• Molecular Weight: 623.46 g/mol
• Exact Mass: 622.11
• IUPAC Name: 2-[(4E)-4-[[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)c(Br)cc1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C29H27BrN4O7/c1-3-19-9-5-6-11-23(19)31-27(35)16-33-28(36)24(32-29(33)37)13-20-14-25(40-4-2)26(15-22(20)30)41-17-18-8-7-10-21(12-18)34(38)39/h5-15H,3-4,16-17H2,1-2H3,(H,31,35)(H,32,37)/b24-13+
• InChIKey: OTCJOROAPZYZFY-ZMOGYAJESA-N
• XLogP: 5.43
• TPSA: 140.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.46
LogP ≤ 5	5.43
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-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide (CID 126248755) is 2-[(4E)-4-[[2-bromo-5-ethoxy-4-[(3-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-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide?

The canonical SMILES for 2-[(4E)-4-[[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide is CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)c(Br)cc1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is OTCJOROAPZYZFY-ZMOGYAJESA-N. The full InChI is InChI=1S/C29H27BrN4O7/c1-3-19-9-5-6-11-23(19)31-27(35)16-33-28(36)24(32-29(33)37)13-20-14-25(40-4-2)26(15-22(20)30)41-17-18-8-7-10-21(12-18)34(38)39/h5-15H,3-4,16-17H2,1-2H3,(H,31,35)(H,32,37)/b24-13+.

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

2-[(4E)-4-[[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide has a molecular weight of 623.46 g/mol, XLogP of 5.43, 11 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-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 126248755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).