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

C27H23Br2N3O5 — CID 126241686

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

2-[(4E)-4-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 126241686) has the molecular formula C27H23Br2N3O5 and a molecular weight of 629.31 g/mol. Its IUPAC name is 2-[(4E)-4-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 126241686
• Molecular Formula: C27H23Br2N3O5
• Molecular Weight: 629.31 g/mol
• Exact Mass: 627.00
• IUPAC Name: 2-[(4E)-4-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(C)cc3)c(Br)c2)C1=O
• InChI: InChI=1S/C27H23Br2N3O5/c1-16-7-9-17(10-8-16)15-37-25-19(28)11-18(12-20(25)29)13-22-26(34)32(27(35)31-22)14-24(33)30-21-5-3-4-6-23(21)36-2/h3-13H,14-15H2,1-2H3,(H,30,33)(H,31,35)/b22-13+
• InChIKey: BRUHUEGESQPBIU-LPYMAVHISA-N
• XLogP: 5.64
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.31
LogP ≤ 5	5.64
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-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide (CID 126241686) is 2-[(4E)-4-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(4E)-4-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(C)cc3)c(Br)c2)C1=O.

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

The InChIKey is BRUHUEGESQPBIU-LPYMAVHISA-N. The full InChI is InChI=1S/C27H23Br2N3O5/c1-16-7-9-17(10-8-16)15-37-25-19(28)11-18(12-20(25)29)13-22-26(34)32(27(35)31-22)14-24(33)30-21-5-3-4-6-23(21)36-2/h3-13H,14-15H2,1-2H3,(H,30,33)(H,31,35)/b22-13+.

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

2-[(4E)-4-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 629.31 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 126241686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).