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

C25H18N4O — CID 3882670

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

2-[[4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]methyl]benzonitrile (PubChem CID 3882670) has the molecular formula C25H18N4O and a molecular weight of 390.45 g/mol. Its IUPAC name is 2-[[4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]methyl]benzonitrile
• PubChem CID: 3882670
• Molecular Formula: C25H18N4O
• Molecular Weight: 390.45 g/mol
• Exact Mass: 390.15
• IUPAC Name: 2-[[4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]methyl]benzonitrile
• SMILES: Cc1ccc2nc(C(C#N)=Cc3ccc(OCc4ccccc4C#N)cc3)[nH]c2c1
• InChI: InChI=1S/C25H18N4O/c1-17-6-11-23-24(12-17)29-25(28-23)21(15-27)13-18-7-9-22(10-8-18)30-16-20-5-3-2-4-19(20)14-26/h2-13H,16H2,1H3,(H,28,29)
• InChIKey: MWULAIFBGDRYSD-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 85.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.45
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]methyl]benzonitrile (CID 3882670) is 2-[[4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]methyl]benzonitrile.

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

The canonical SMILES for 2-[[4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]methyl]benzonitrile is Cc1ccc2nc(C(C#N)=Cc3ccc(OCc4ccccc4C#N)cc3)[nH]c2c1.

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

The InChIKey is MWULAIFBGDRYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O/c1-17-6-11-23-24(12-17)29-25(28-23)21(15-27)13-18-7-9-22(10-8-18)30-16-20-5-3-2-4-19(20)14-26/h2-13H,16H2,1H3,(H,28,29).

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

2-[[4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]methyl]benzonitrile has a molecular weight of 390.45 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 3882670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).