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

C25H20N4O4 — CID 5116299

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

2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 5116299) has the molecular formula C25H20N4O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
• PubChem CID: 5116299
• Molecular Formula: C25H20N4O4
• Molecular Weight: 440.46 g/mol
• Exact Mass: 440.15
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
• SMILES: CCOc1cc(C=C(C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H20N4O4/c1-2-32-24-14-18(13-19(15-26)25-27-21-5-3-4-6-22(21)28-25)9-12-23(24)33-16-17-7-10-20(11-8-17)29(30)31/h3-14H,2,16H2,1H3,(H,27,28)
• InChIKey: YKKORTLONQFDEE-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 114.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.46
LogP ≤ 5	5.51
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 2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile (CID 5116299) is 2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile.

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

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile is CCOc1cc(C=C(C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is YKKORTLONQFDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O4/c1-2-32-24-14-18(13-19(15-26)25-27-21-5-3-4-6-22(21)28-25)9-12-23(24)33-16-17-7-10-20(11-8-17)29(30)31/h3-14H,2,16H2,1H3,(H,27,28).

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

2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 440.46 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 5116299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).