(4E)-1-(1H-benzimidazol-2-yl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C32H33N3O4 — CID 108721000

About (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(1H-benzimidazol-2-yl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108721000) has the molecular formula C32H33N3O4 and a molecular weight of 523.63 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108721000
• Molecular Formula: C32H33N3O4
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.25
• IUPAC Name: (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3ccccc3[nH]2)C1c1ccc(OC(C)C)cc1
• InChI: InChI=1S/C32H33N3O4/c1-18(2)39-22-15-12-20(13-16-22)27-26(28(36)23-17-21(32(4,5)6)14-11-19(23)3)29(37)30(38)35(27)31-33-24-9-7-8-10-25(24)34-31/h7-18,27,36H,1-6H3,(H,33,34)/b28-26+
• InChIKey: OMXCOPVVQHXEBL-BYCLXTJYSA-N
• XLogP: 6.58
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108721000) is (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is Cc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3ccccc3[nH]2)C1c1ccc(OC(C)C)cc1.

What is the InChIKey of (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is OMXCOPVVQHXEBL-BYCLXTJYSA-N. The full InChI is InChI=1S/C32H33N3O4/c1-18(2)39-22-15-12-20(13-16-22)27-26(28(36)23-17-21(32(4,5)6)14-11-19(23)3)29(37)30(38)35(27)31-33-24-9-7-8-10-25(24)34-31/h7-18,27,36H,1-6H3,(H,33,34)/b28-26+.

What are the key properties of (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

(4E)-1-(1H-benzimidazol-2-yl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 523.63 g/mol, XLogP of 6.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108721000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).