[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate

C27H18N4O5 — CID 135466319

About [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 135466319) has the molecular formula C27H18N4O5 and a molecular weight of 478.46 g/mol. Its IUPAC name is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 135466319
• Molecular Formula: C27H18N4O5
• Molecular Weight: 478.46 g/mol
• Exact Mass: 478.13
• IUPAC Name: [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
• SMILES: N#C/C(=C(/O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C27H18N4O5/c28-13-20(24-29-21-8-4-5-9-22(21)30-24)23(32)15-36-27(35)17-10-11-18-19(12-17)26(34)31(25(18)33)14-16-6-2-1-3-7-16/h1-12,32H,14-15H2,(H,29,30)/b23-20-
• InChIKey: KPKMMGBQIRJPIO-ATJXCDBQSA-N
• XLogP: 4.01
• TPSA: 136.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.46
LogP ≤ 5	4.01
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate (CID 135466319) is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate is N#C/C(=C(/O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)c1nc2ccccc2[nH]1.

What is the InChIKey of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is KPKMMGBQIRJPIO-ATJXCDBQSA-N. The full InChI is InChI=1S/C27H18N4O5/c28-13-20(24-29-21-8-4-5-9-22(21)30-24)23(32)15-36-27(35)17-10-11-18-19(12-17)26(34)31(25(18)33)14-16-6-2-1-3-7-16/h1-12,32H,14-15H2,(H,29,30)/b23-20-.

What are the key properties of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 478.46 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 135466319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).