2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile

C26H19IN4O2 — CID 126378874

About 2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile

2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile (PubChem CID 126378874) has the molecular formula C26H19IN4O2 and a molecular weight of 546.37 g/mol. Its IUPAC name is 2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
• PubChem CID: 126378874
• Molecular Formula: C26H19IN4O2
• Molecular Weight: 546.37 g/mol
• Exact Mass: 546.06
• IUPAC Name: 2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
• SMILES: COc1cc(/C=C(/C#N)c2nc3ccc(C)cc3[nH]2)cc(I)c1OCc1ccccc1C#N
• InChI: InChI=1S/C26H19IN4O2/c1-16-7-8-22-23(9-16)31-26(30-22)20(14-29)10-17-11-21(27)25(24(12-17)32-2)33-15-19-6-4-3-5-18(19)13-28/h3-12H,15H2,1-2H3,(H,30,31)/b20-10-
• InChIKey: LFXUYUYMDFCLKL-JMIUGGIZSA-N
• XLogP: 6.00
• TPSA: 94.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.37
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile (CID 126378874) is 2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile is COc1cc(/C=C(/C#N)c2nc3ccc(C)cc3[nH]2)cc(I)c1OCc1ccccc1C#N.

What is the InChIKey of 2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?

The InChIKey is LFXUYUYMDFCLKL-JMIUGGIZSA-N. The full InChI is InChI=1S/C26H19IN4O2/c1-16-7-8-22-23(9-16)31-26(30-22)20(14-29)10-17-11-21(27)25(24(12-17)32-2)33-15-19-6-4-3-5-18(19)13-28/h3-12H,15H2,1-2H3,(H,30,31)/b20-10-.

What are the key properties of 2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?

2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 546.37 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126378874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).