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

C24H18N4O4 — CID 3847267

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

2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 3847267) has the molecular formula C24H18N4O4 and a molecular weight of 426.43 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
• PubChem CID: 3847267
• Molecular Formula: C24H18N4O4
• Molecular Weight: 426.43 g/mol
• Exact Mass: 426.13
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
• SMILES: COc1cc(C=C(C#N)c2nc3ccccc3[nH]2)ccc1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H18N4O4/c1-31-23-13-16(11-18(14-25)24-26-20-7-2-3-8-21(20)27-24)9-10-22(23)32-15-17-5-4-6-19(12-17)28(29)30/h2-13H,15H2,1H3,(H,26,27)
• InChIKey: GUVVSDLDWXJFHK-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 114.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.43
LogP ≤ 5	5.12
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-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile (CID 3847267) is 2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile.

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

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile is COc1cc(C=C(C#N)c2nc3ccccc3[nH]2)ccc1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is GUVVSDLDWXJFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O4/c1-31-23-13-16(11-18(14-25)24-26-20-7-2-3-8-21(20)27-24)9-10-22(23)32-15-17-5-4-6-19(12-17)28(29)30/h2-13H,15H2,1H3,(H,26,27).

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

2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 426.43 g/mol, XLogP of 5.12, 7 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-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 3847267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).