(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C33H35N3O5 — CID 108721075

About (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108721075) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108721075
• Molecular Formula: C33H35N3O5
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.26
• IUPAC Name: (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4[nH]3)C2c2ccc(OC(C)C)cc2)cc1
• InChI: InChI=1S/C33H35N3O5/c1-5-6-7-18-40-24-13-11-23(12-14-24)30(37)28-29(22-9-15-25(16-10-22)41-20(2)3)36(32(39)31(28)38)33-34-26-17-8-21(4)19-27(26)35-33/h8-17,19-20,29,37H,5-7,18H2,1-4H3,(H,34,35)/b30-28+
• InChIKey: KXBURGFHOBFRSL-SJCQXOIGSA-N
• XLogP: 6.85
• TPSA: 104.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108721075) is (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4[nH]3)C2c2ccc(OC(C)C)cc2)cc1.

What is the InChIKey of (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is KXBURGFHOBFRSL-SJCQXOIGSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-5-6-7-18-40-24-13-11-23(12-14-24)30(37)28-29(22-9-15-25(16-10-22)41-20(2)3)36(32(39)31(28)38)33-34-26-17-8-21(4)19-27(26)35-33/h8-17,19-20,29,37H,5-7,18H2,1-4H3,(H,34,35)/b30-28+.

What are the key properties of (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 553.66 g/mol, XLogP of 6.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108721075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).