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

C31H26BrN3O4 — CID 126246042

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

2-[(4E)-4-[[5-bromo-2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide (PubChem CID 126246042) has the molecular formula C31H26BrN3O4 and a molecular weight of 584.47 g/mol. Its IUPAC name is 2-[(4E)-4-[[5-bromo-2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[5-bromo-2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
• PubChem CID: 126246042
• Molecular Formula: C31H26BrN3O4
• Molecular Weight: 584.47 g/mol
• Exact Mass: 583.11
• IUPAC Name: 2-[(4E)-4-[[5-bromo-2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
• SMILES: CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc3ccccc3c2)C1=O
• InChI: InChI=1S/C31H26BrN3O4/c1-2-21-7-5-6-10-26(21)33-29(36)18-35-30(37)27(34-31(35)38)17-24-16-25(32)13-14-28(24)39-19-20-11-12-22-8-3-4-9-23(22)15-20/h3-17H,2,18-19H2,1H3,(H,33,36)(H,34,38)/b27-17+
• InChIKey: RBJIAAHMOFMTHL-WPWMEQJKSA-N
• XLogP: 6.28
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.47
LogP ≤ 5	6.28
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-[[5-bromo-2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[[5-bromo-2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide (CID 126246042) is 2-[(4E)-4-[[5-bromo-2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide.

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

The canonical SMILES for 2-[(4E)-4-[[5-bromo-2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc3ccccc3c2)C1=O.

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

The InChIKey is RBJIAAHMOFMTHL-WPWMEQJKSA-N. The full InChI is InChI=1S/C31H26BrN3O4/c1-2-21-7-5-6-10-26(21)33-29(36)18-35-30(37)27(34-31(35)38)17-24-16-25(32)13-14-28(24)39-19-20-11-12-22-8-3-4-9-23(22)15-20/h3-17H,2,18-19H2,1H3,(H,33,36)(H,34,38)/b27-17+.

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

2-[(4E)-4-[[5-bromo-2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide has a molecular weight of 584.47 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[[5-bromo-2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 126246042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).