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

C28H26BrN3O6 — CID 126232036

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

2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 126232036) has the molecular formula C28H26BrN3O6 and a molecular weight of 580.44 g/mol. Its IUPAC name is 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 126232036
• Molecular Formula: C28H26BrN3O6
• Molecular Weight: 580.44 g/mol
• Exact Mass: 579.10
• IUPAC Name: 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccc(C)cc3)cc2Br)C1=O
• InChI: InChI=1S/C28H26BrN3O6/c1-17-8-10-18(11-9-17)16-38-25-14-20(29)19(13-24(25)37-3)12-22-27(34)32(28(35)31-22)15-26(33)30-21-6-4-5-7-23(21)36-2/h4-14H,15-16H2,1-3H3,(H,30,33)(H,31,35)/b22-12+
• InChIKey: MANNUTGKONAQKI-WSDLNYQXSA-N
• XLogP: 4.89
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.44
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide (CID 126232036) is 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccc(C)cc3)cc2Br)C1=O.

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

The InChIKey is MANNUTGKONAQKI-WSDLNYQXSA-N. The full InChI is InChI=1S/C28H26BrN3O6/c1-17-8-10-18(11-9-17)16-38-25-14-20(29)19(13-24(25)37-3)12-22-27(34)32(28(35)31-22)15-26(33)30-21-6-4-5-7-23(21)36-2/h4-14H,15-16H2,1-3H3,(H,30,33)(H,31,35)/b22-12+.

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

2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 580.44 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 126232036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).