[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(1,3-dioxoisoindol-2-yl)benzoate

C26H16N4O5 — CID 137295295

About [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(1,3-dioxoisoindol-2-yl)benzoate

[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 137295295) has the molecular formula C26H16N4O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

• Compound Name: [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
• PubChem CID: 137295295
• Molecular Formula: C26H16N4O5
• Molecular Weight: 464.44 g/mol
• Exact Mass: 464.11
• IUPAC Name: [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
• SMILES: N#C/C(=C(\O)COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C26H16N4O5/c27-13-19(23-28-20-7-3-4-8-21(20)29-23)22(31)14-35-26(34)15-9-11-16(12-10-15)30-24(32)17-5-1-2-6-18(17)25(30)33/h1-12,31H,14H2,(H,28,29)/b22-19+
• InChIKey: PLPWMCYHCRLGRD-ZBJSNUHESA-N
• XLogP: 4.01
• TPSA: 136.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.44
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 [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?

The IUPAC name of [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(1,3-dioxoisoindol-2-yl)benzoate (CID 137295295) is [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(1,3-dioxoisoindol-2-yl)benzoate.

What is the SMILES notation for [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?

The canonical SMILES for [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(1,3-dioxoisoindol-2-yl)benzoate is N#C/C(=C(\O)COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1nc2ccccc2[nH]1.

What is the InChIKey of [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?

The InChIKey is PLPWMCYHCRLGRD-ZBJSNUHESA-N. The full InChI is InChI=1S/C26H16N4O5/c27-13-19(23-28-20-7-3-4-8-21(20)29-23)22(31)14-35-26(34)15-9-11-16(12-10-15)30-24(32)17-5-1-2-6-18(17)25(30)33/h1-12,31H,14H2,(H,28,29)/b22-19+.

What are the key properties of [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?

[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 464.44 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 137295295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).