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

C25H21N3O2 — CID 50872133

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

(E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 50872133) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile
• PubChem CID: 50872133
• Molecular Formula: C25H21N3O2
• Molecular Weight: 395.46 g/mol
• Exact Mass: 395.16
• IUPAC Name: (E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile
• SMILES: COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCc1cccc(C)c1
• InChI: InChI=1S/C25H21N3O2/c1-17-6-5-7-19(12-17)16-30-23-11-10-18(14-24(23)29-2)13-20(15-26)25-27-21-8-3-4-9-22(21)28-25/h3-14H,16H2,1-2H3,(H,27,28)/b20-13+
• InChIKey: GNMOYESPPBFVBY-DEDYPNTBSA-N
• XLogP: 5.52
• TPSA: 70.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.46
LogP ≤ 5	5.52
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-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile?

The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile (CID 50872133) is (E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile.

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

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

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

The InChIKey is GNMOYESPPBFVBY-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-17-6-5-7-19(12-17)16-30-23-11-10-18(14-24(23)29-2)13-20(15-26)25-27-21-8-3-4-9-22(21)28-25/h3-14H,16H2,1-2H3,(H,27,28)/b20-13+.

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

(E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 395.46 g/mol, XLogP of 5.52, 6 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-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 50872133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).