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

C27H23Cl2N3O4 — CID 126029418

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

2-[(4E)-4-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 126029418) has the molecular formula C27H23Cl2N3O4 and a molecular weight of 524.40 g/mol. Its IUPAC name is 2-[(4E)-4-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 126029418
• Molecular Formula: C27H23Cl2N3O4
• Molecular Weight: 524.40 g/mol
• Exact Mass: 523.11
• IUPAC Name: 2-[(4E)-4-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(COc2c(Cl)cc(/C=C3/NC(=O)N(CC(=O)Nc4ccc(C)cc4)C3=O)cc2Cl)cc1
• InChI: InChI=1S/C27H23Cl2N3O4/c1-16-3-7-18(8-4-16)15-36-25-21(28)11-19(12-22(25)29)13-23-26(34)32(27(35)31-23)14-24(33)30-20-9-5-17(2)6-10-20/h3-13H,14-15H2,1-2H3,(H,30,33)(H,31,35)/b23-13+
• InChIKey: UKMANGZXMHBGDS-YDZHTSKRSA-N
• XLogP: 5.72
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.40
LogP ≤ 5	5.72
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-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide (CID 126029418) is 2-[(4E)-4-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(4E)-4-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(COc2c(Cl)cc(/C=C3/NC(=O)N(CC(=O)Nc4ccc(C)cc4)C3=O)cc2Cl)cc1.

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

The InChIKey is UKMANGZXMHBGDS-YDZHTSKRSA-N. The full InChI is InChI=1S/C27H23Cl2N3O4/c1-16-3-7-18(8-4-16)15-36-25-21(28)11-19(12-22(25)29)13-23-26(34)32(27(35)31-23)14-24(33)30-20-9-5-17(2)6-10-20/h3-13H,14-15H2,1-2H3,(H,30,33)(H,31,35)/b23-13+.

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

2-[(4E)-4-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 524.40 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126029418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).