4-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-pyridin-2-ylimidazol-2-yl]benzonitrile;ethyl 4-[4-(4-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoate

C45H32FN7O5 — CID 70127169

About 4-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-pyridin-2-ylimidazol-2-yl]benzonitrile;ethyl 4-[4-(4-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoate

4-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-pyridin-2-ylimidazol-2-yl]benzonitrile;ethyl 4-[4-(4-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoate (PubChem CID 70127169) has the molecular formula C45H32FN7O5 and a molecular weight of 769.79 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-pyridin-2-ylimidazol-2-yl]benzonitrile;ethyl 4-[4-(4-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoate.

Molecular Properties

• Compound Name: 4-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-pyridin-2-ylimidazol-2-yl]benzonitrile;ethyl 4-[4-(4-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoate
• PubChem CID: 70127169
• Molecular Formula: C45H32FN7O5
• Molecular Weight: 769.79 g/mol
• Exact Mass: 769.24
• IUPAC Name: 4-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-pyridin-2-ylimidazol-2-yl]benzonitrile;ethyl 4-[4-(4-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccccn3)[nH]2)cc1.N#Cc1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)n2O)cc1
• InChI: InChI=1S/C23H18FN3O2.C22H14N4O3/c1-2-29-23(28)17-8-6-16(7-9-17)22-26-20(15-10-12-18(24)13-11-15)21(27-22)19-5-3-4-14-25-19;23-12-14-4-6-15(7-5-14)22-25-20(16-8-9-18-19(11-16)29-13-28-18)21(26(22)27)17-3-1-2-10-24-17/h3-14H,2H2,1H3,(H,26,27);1-11,27H,13H2
• InChIKey: KWWSYMQEIHYUSZ-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 161.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.79
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-pyridin-2-ylimidazol-2-yl]benzonitrile;ethyl 4-[4-(4-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoate?

The IUPAC name of 4-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-pyridin-2-ylimidazol-2-yl]benzonitrile;ethyl 4-[4-(4-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoate (CID 70127169) is 4-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-pyridin-2-ylimidazol-2-yl]benzonitrile;ethyl 4-[4-(4-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoate.

What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-pyridin-2-ylimidazol-2-yl]benzonitrile;ethyl 4-[4-(4-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoate?

The canonical SMILES for 4-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-pyridin-2-ylimidazol-2-yl]benzonitrile;ethyl 4-[4-(4-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoate is CCOC(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccccn3)[nH]2)cc1.N#Cc1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)n2O)cc1.

What is the InChIKey of 4-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-pyridin-2-ylimidazol-2-yl]benzonitrile;ethyl 4-[4-(4-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoate?

The InChIKey is KWWSYMQEIHYUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O2.C22H14N4O3/c1-2-29-23(28)17-8-6-16(7-9-17)22-26-20(15-10-12-18(24)13-11-15)21(27-22)19-5-3-4-14-25-19;23-12-14-4-6-15(7-5-14)22-25-20(16-8-9-18-19(11-16)29-13-28-18)21(26(22)27)17-3-1-2-10-24-17/h3-14H,2H2,1H3,(H,26,27);1-11,27H,13H2.

What are the key properties of 4-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-pyridin-2-ylimidazol-2-yl]benzonitrile;ethyl 4-[4-(4-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoate?

4-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-pyridin-2-ylimidazol-2-yl]benzonitrile;ethyl 4-[4-(4-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoate has a molecular weight of 769.79 g/mol, XLogP of 9.24, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-pyridin-2-ylimidazol-2-yl]benzonitrile;ethyl 4-[4-(4-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoate is sourced from PubChem (CID 70127169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).