(4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C31H31N3O6 — CID 108700310

About (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108700310) has the molecular formula C31H31N3O6 and a molecular weight of 541.60 g/mol. Its IUPAC name is (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108700310
• Molecular Formula: C31H31N3O6
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.22
• IUPAC Name: (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4[nH]3)C2c2cccc(OC)c2)cc1C(C)C
• InChI: InChI=1S/C31H31N3O6/c1-6-40-25-13-10-19(15-22(25)17(2)3)28(35)26-27(18-8-7-9-20(14-18)38-4)34(30(37)29(26)36)31-32-23-12-11-21(39-5)16-24(23)33-31/h7-17,27,35H,6H2,1-5H3,(H,32,33)/b28-26+
• InChIKey: ICZULCVAKAMETK-BYCLXTJYSA-N
• XLogP: 5.73
• TPSA: 113.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108700310) is (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4[nH]3)C2c2cccc(OC)c2)cc1C(C)C.

What is the InChIKey of (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is ICZULCVAKAMETK-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H31N3O6/c1-6-40-25-13-10-19(15-22(25)17(2)3)28(35)26-27(18-8-7-9-20(14-18)38-4)34(30(37)29(26)36)31-32-23-12-11-21(39-5)16-24(23)33-31/h7-17,27,35H,6H2,1-5H3,(H,32,33)/b28-26+.

What are the key properties of (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 541.60 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108700310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).