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

C24H18FN3O — CID 3879308

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

3-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 3879308) has the molecular formula C24H18FN3O and a molecular weight of 383.43 g/mol. Its IUPAC name is 3-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 3879308
• Molecular Formula: C24H18FN3O
• Molecular Weight: 383.43 g/mol
• Exact Mass: 383.14
• IUPAC Name: 3-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: Cc1ccc2nc(C(C#N)=Cc3ccc(OCc4ccccc4F)cc3)[nH]c2c1
• InChI: InChI=1S/C24H18FN3O/c1-16-6-11-22-23(12-16)28-24(27-22)19(14-26)13-17-7-9-20(10-8-17)29-15-18-4-2-3-5-21(18)25/h2-13H,15H2,1H3,(H,27,28)
• InChIKey: IXSOYQNGBDKZSJ-UHFFFAOYSA-N
• XLogP: 5.65
• 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	383.43
LogP ≤ 5	5.65
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 3-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of 3-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 3879308) is 3-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

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

The canonical SMILES for 3-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1ccc2nc(C(C#N)=Cc3ccc(OCc4ccccc4F)cc3)[nH]c2c1.

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

The InChIKey is IXSOYQNGBDKZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O/c1-16-6-11-22-23(12-16)28-24(27-22)19(14-26)13-17-7-9-20(10-8-17)29-15-18-4-2-3-5-21(18)25/h2-13H,15H2,1H3,(H,27,28).

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

3-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 383.43 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 3879308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).