2-(6-methyl-1H-benzimidazol-2-yl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile

C25H21N3O — CID 4661969

About 2-(6-methyl-1H-benzimidazol-2-yl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile

2-(6-methyl-1H-benzimidazol-2-yl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 4661969) has the molecular formula C25H21N3O and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-(6-methyl-1H-benzimidazol-2-yl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(6-methyl-1H-benzimidazol-2-yl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
• PubChem CID: 4661969
• Molecular Formula: C25H21N3O
• Molecular Weight: 379.46 g/mol
• Exact Mass: 379.17
• IUPAC Name: 2-(6-methyl-1H-benzimidazol-2-yl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
• SMILES: Cc1ccc(COc2ccccc2C=C(C#N)c2nc3ccc(C)cc3[nH]2)cc1
• InChI: InChI=1S/C25H21N3O/c1-17-7-10-19(11-8-17)16-29-24-6-4-3-5-20(24)14-21(15-26)25-27-22-12-9-18(2)13-23(22)28-25/h3-14H,16H2,1-2H3,(H,27,28)
• InChIKey: JHXLBMYDJDGPMO-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 61.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.46
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-1H-benzimidazol-2-yl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile?

The IUPAC name of 2-(6-methyl-1H-benzimidazol-2-yl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile (CID 4661969) is 2-(6-methyl-1H-benzimidazol-2-yl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile.

What is the SMILES notation for 2-(6-methyl-1H-benzimidazol-2-yl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile?

The canonical SMILES for 2-(6-methyl-1H-benzimidazol-2-yl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile is Cc1ccc(COc2ccccc2C=C(C#N)c2nc3ccc(C)cc3[nH]2)cc1.

What is the InChIKey of 2-(6-methyl-1H-benzimidazol-2-yl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile?

The InChIKey is JHXLBMYDJDGPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O/c1-17-7-10-19(11-8-17)16-29-24-6-4-3-5-20(24)14-21(15-26)25-27-22-12-9-18(2)13-23(22)28-25/h3-14H,16H2,1-2H3,(H,27,28).

What are the key properties of 2-(6-methyl-1H-benzimidazol-2-yl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile?

2-(6-methyl-1H-benzimidazol-2-yl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 379.46 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-methyl-1H-benzimidazol-2-yl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 4661969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).