5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxybenzoyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

C28H30ClN3O4 — CID 4047943

About 5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxybenzoyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxybenzoyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 4047943) has the molecular formula C28H30ClN3O4 and a molecular weight of 508.02 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxybenzoyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxybenzoyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 4047943
• Molecular Formula: C28H30ClN3O4
• Molecular Weight: 508.02 g/mol
• Exact Mass: 507.19
• IUPAC Name: 5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxybenzoyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)C2c2ccc(C(C)(C)C)cc2)cc1Cl
• InChI: InChI=1S/C28H30ClN3O4/c1-28(2,3)20-9-6-18(7-10-20)24-23(25(33)19-8-11-22(36-4)21(29)16-19)26(34)27(35)32(24)14-5-13-31-15-12-30-17-31/h6-12,15-17,23-24H,5,13-14H2,1-4H3
• InChIKey: QBLCUTGALJAEJU-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 81.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.02
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxybenzoyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxybenzoyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 4047943) is 5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxybenzoyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxybenzoyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

The canonical SMILES for 5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxybenzoyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)C2c2ccc(C(C)(C)C)cc2)cc1Cl.

What is the InChIKey of 5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxybenzoyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

The InChIKey is QBLCUTGALJAEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O4/c1-28(2,3)20-9-6-18(7-10-20)24-23(25(33)19-8-11-22(36-4)21(29)16-19)26(34)27(35)32(24)14-5-13-31-15-12-30-17-31/h6-12,15-17,23-24H,5,13-14H2,1-4H3.

What are the key properties of 5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxybenzoyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxybenzoyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 508.02 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxybenzoyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4047943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).