(E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile

C29H23N3O2 — CID 126379337

About (E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile (PubChem CID 126379337) has the molecular formula C29H23N3O2 and a molecular weight of 445.52 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
• PubChem CID: 126379337
• Molecular Formula: C29H23N3O2
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.18
• IUPAC Name: (E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
• SMILES: CCOc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C29H23N3O2/c1-2-33-28-17-20(16-23(18-30)29-31-25-12-5-6-13-26(25)32-29)14-15-27(28)34-19-22-10-7-9-21-8-3-4-11-24(21)22/h3-17H,2,19H2,1H3,(H,31,32)/b23-16+
• InChIKey: YFMHHQLZJNATKY-XQNSMLJCSA-N
• XLogP: 6.76
• TPSA: 70.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	6.76
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 (E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile?

The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile (CID 126379337) is (E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile?

The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile is CCOc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCc1cccc2ccccc12.

What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile?

The InChIKey is YFMHHQLZJNATKY-XQNSMLJCSA-N. The full InChI is InChI=1S/C29H23N3O2/c1-2-33-28-17-20(16-23(18-30)29-31-25-12-5-6-13-26(25)32-29)14-15-27(28)34-19-22-10-7-9-21-8-3-4-11-24(21)22/h3-17H,2,19H2,1H3,(H,31,32)/b23-16+.

What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile?

(E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile has a molecular weight of 445.52 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 126379337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).