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

C25H20N4O4 — CID 3543339

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

3-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 3543339) has the molecular formula C25H20N4O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is 3-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 3543339
• Molecular Formula: C25H20N4O4
• Molecular Weight: 440.46 g/mol
• Exact Mass: 440.15
• IUPAC Name: 3-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: COc1cc(C=C(C#N)c2nc3ccc(C)cc3[nH]2)ccc1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H20N4O4/c1-16-6-8-21-22(10-16)28-25(27-21)19(14-26)11-17-7-9-23(24(13-17)32-2)33-15-18-4-3-5-20(12-18)29(30)31/h3-13H,15H2,1-2H3,(H,27,28)
• InChIKey: GROSKRREQVMNPG-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 114.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.46
LogP ≤ 5	5.43
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-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of 3-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 3543339) is 3-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

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

The canonical SMILES for 3-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is COc1cc(C=C(C#N)c2nc3ccc(C)cc3[nH]2)ccc1OCc1cccc([N+](=O)[O-])c1.

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

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

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

3-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 440.46 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 3543339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).