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

C26H22N4O4 — CID 4528039

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

3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 4528039) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 4528039
• Molecular Formula: C26H22N4O4
• Molecular Weight: 454.49 g/mol
• Exact Mass: 454.16
• IUPAC Name: 3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: CCOc1cc(C=C(C#N)c2nc3ccc(C)cc3[nH]2)ccc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H22N4O4/c1-3-33-25-14-19(7-11-24(25)34-16-18-5-8-21(9-6-18)30(31)32)13-20(15-27)26-28-22-10-4-17(2)12-23(22)29-26/h4-14H,3,16H2,1-2H3,(H,28,29)
• InChIKey: LLSSKPBRNRHUCV-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 114.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.49
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 4528039) is 3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

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

The canonical SMILES for 3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is CCOc1cc(C=C(C#N)c2nc3ccc(C)cc3[nH]2)ccc1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is LLSSKPBRNRHUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4/c1-3-33-25-14-19(7-11-24(25)34-16-18-5-8-21(9-6-18)30(31)32)13-20(15-27)26-28-22-10-4-17(2)12-23(22)29-26/h4-14H,3,16H2,1-2H3,(H,28,29).

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

3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 454.49 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 4528039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).