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

C29H27N3O5 — CID 108605558

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

(4E)-1-(1H-benzimidazol-2-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108605558) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108605558
• Molecular Formula: C29H27N3O5
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.20
• IUPAC Name: (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3ccccc3[nH]2)C1c1cccc(O)c1
• InChI: InChI=1S/C29H27N3O5/c1-29(2,3)17-12-13-22(37-4)19(15-17)25(34)23-24(16-8-7-9-18(33)14-16)32(27(36)26(23)35)28-30-20-10-5-6-11-21(20)31-28/h5-15,24,33-34H,1-4H3,(H,30,31)/b25-23+
• InChIKey: MKJSEYXSPQKIHR-WJTDDFOZSA-N
• XLogP: 5.20
• TPSA: 115.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108605558) is (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3ccccc3[nH]2)C1c1cccc(O)c1.

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

The InChIKey is MKJSEYXSPQKIHR-WJTDDFOZSA-N. The full InChI is InChI=1S/C29H27N3O5/c1-29(2,3)17-12-13-22(37-4)19(15-17)25(34)23-24(16-8-7-9-18(33)14-16)32(27(36)26(23)35)28-30-20-10-5-6-11-21(20)31-28/h5-15,24,33-34H,1-4H3,(H,30,31)/b25-23+.

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

(4E)-1-(1H-benzimidazol-2-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 497.55 g/mol, XLogP of 5.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108605558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).