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

C28H26BrN3O5 — CID 126257337

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

2-[(4E)-4-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide (PubChem CID 126257337) has the molecular formula C28H26BrN3O5 and a molecular weight of 564.44 g/mol. Its IUPAC name is 2-[(4E)-4-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
• PubChem CID: 126257337
• Molecular Formula: C28H26BrN3O5
• Molecular Weight: 564.44 g/mol
• Exact Mass: 563.11
• IUPAC Name: 2-[(4E)-4-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
• SMILES: CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccccc3)cc2Br)C1=O
• InChI: InChI=1S/C28H26BrN3O5/c1-3-19-11-7-8-12-22(19)30-26(33)16-32-27(34)23(31-28(32)35)13-20-14-24(36-2)25(15-21(20)29)37-17-18-9-5-4-6-10-18/h4-15H,3,16-17H2,1-2H3,(H,30,33)(H,31,35)/b23-13+
• InChIKey: ZXWQGEVQCNROCY-YDZHTSKRSA-N
• XLogP: 5.13
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.44
LogP ≤ 5	5.13
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-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide (CID 126257337) is 2-[(4E)-4-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide.

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

The canonical SMILES for 2-[(4E)-4-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccccc3)cc2Br)C1=O.

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

The InChIKey is ZXWQGEVQCNROCY-YDZHTSKRSA-N. The full InChI is InChI=1S/C28H26BrN3O5/c1-3-19-11-7-8-12-22(19)30-26(33)16-32-27(34)23(31-28(32)35)13-20-14-24(36-2)25(15-21(20)29)37-17-18-9-5-4-6-10-18/h4-15H,3,16-17H2,1-2H3,(H,30,33)(H,31,35)/b23-13+.

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

2-[(4E)-4-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide has a molecular weight of 564.44 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 126257337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).