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

C26H22FN3O2 — CID 2963881

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

3-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 2963881) has the molecular formula C26H22FN3O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is 3-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 2963881
• Molecular Formula: C26H22FN3O2
• Molecular Weight: 427.48 g/mol
• Exact Mass: 427.17
• IUPAC Name: 3-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: CCOc1cc(C=C(C#N)c2nc3ccc(C)cc3[nH]2)ccc1OCc1cccc(F)c1
• InChI: InChI=1S/C26H22FN3O2/c1-3-31-25-14-18(8-10-24(25)32-16-19-5-4-6-21(27)13-19)12-20(15-28)26-29-22-9-7-17(2)11-23(22)30-26/h4-14H,3,16H2,1-2H3,(H,29,30)
• InChIKey: CNBSUGHAKDOSJH-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 70.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.48
LogP ≤ 5	6.05
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 3-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of 3-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 2963881) is 3-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

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

The canonical SMILES for 3-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is CCOc1cc(C=C(C#N)c2nc3ccc(C)cc3[nH]2)ccc1OCc1cccc(F)c1.

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

The InChIKey is CNBSUGHAKDOSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2/c1-3-31-25-14-18(8-10-24(25)32-16-19-5-4-6-21(27)13-19)12-20(15-28)26-29-22-9-7-17(2)11-23(22)30-26/h4-14H,3,16H2,1-2H3,(H,29,30).

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

3-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 427.48 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 2963881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).