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

C24H15ClN4O6 — CID 137300440

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

[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(4-chloro-2-nitrophenoxy)benzoate (PubChem CID 137300440) has the molecular formula C24H15ClN4O6 and a molecular weight of 490.86 g/mol. Its IUPAC name is [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(4-chloro-2-nitrophenoxy)benzoate.

Molecular Properties

• Compound Name: [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(4-chloro-2-nitrophenoxy)benzoate
• PubChem CID: 137300440
• Molecular Formula: C24H15ClN4O6
• Molecular Weight: 490.86 g/mol
• Exact Mass: 490.07
• IUPAC Name: [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(4-chloro-2-nitrophenoxy)benzoate
• SMILES: N#C/C(=C(\O)COC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C24H15ClN4O6/c25-15-7-10-22(20(11-15)29(32)33)35-16-8-5-14(6-9-16)24(31)34-13-21(30)17(12-26)23-27-18-3-1-2-4-19(18)28-23/h1-11,30H,13H2,(H,27,28)/b21-17+
• InChIKey: ZPXABKDOUOPQAU-HEHNFIMWSA-N
• XLogP: 5.57
• TPSA: 151.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.86
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(4-chloro-2-nitrophenoxy)benzoate?

The IUPAC name of [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(4-chloro-2-nitrophenoxy)benzoate (CID 137300440) is [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(4-chloro-2-nitrophenoxy)benzoate.

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

The canonical SMILES for [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(4-chloro-2-nitrophenoxy)benzoate is N#C/C(=C(\O)COC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)c1nc2ccccc2[nH]1.

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

The InChIKey is ZPXABKDOUOPQAU-HEHNFIMWSA-N. The full InChI is InChI=1S/C24H15ClN4O6/c25-15-7-10-22(20(11-15)29(32)33)35-16-8-5-14(6-9-16)24(31)34-13-21(30)17(12-26)23-27-18-3-1-2-4-19(18)28-23/h1-11,30H,13H2,(H,27,28)/b21-17+.

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

[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(4-chloro-2-nitrophenoxy)benzoate has a molecular weight of 490.86 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-(4-chloro-2-nitrophenoxy)benzoate is sourced from PubChem (CID 137300440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).