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

C28H27N3O2 — CID 3899773

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

2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 3899773) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]prop-2-enenitrile
• PubChem CID: 3899773
• Molecular Formula: C28H27N3O2
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.21
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]prop-2-enenitrile
• SMILES: CCOc1cc(C=C(C#N)c2nc3ccccc3[nH]2)ccc1OCc1c(C)cc(C)cc1C
• InChI: InChI=1S/C28H27N3O2/c1-5-32-27-15-21(14-22(16-29)28-30-24-8-6-7-9-25(24)31-28)10-11-26(27)33-17-23-19(3)12-18(2)13-20(23)4/h6-15H,5,17H2,1-4H3,(H,30,31)
• InChIKey: IRSAUWCDNGGHTK-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 70.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	6.53
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-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]prop-2-enenitrile?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]prop-2-enenitrile (CID 3899773) is 2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]prop-2-enenitrile.

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

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]prop-2-enenitrile is CCOc1cc(C=C(C#N)c2nc3ccccc3[nH]2)ccc1OCc1c(C)cc(C)cc1C.

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

The InChIKey is IRSAUWCDNGGHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-5-32-27-15-21(14-22(16-29)28-30-24-8-6-7-9-25(24)31-28)10-11-26(27)33-17-23-19(3)12-18(2)13-20(23)4/h6-15H,5,17H2,1-4H3,(H,30,31).

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

2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 437.54 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 3899773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).