(E)-3-(5-bromo-2-phenylmethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile

C24H18BrN3O2 — CID 6240576

About (E)-3-(5-bromo-2-phenylmethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile

(E)-3-(5-bromo-2-phenylmethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 6240576) has the molecular formula C24H18BrN3O2 and a molecular weight of 460.33 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-phenylmethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(5-bromo-2-phenylmethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 6240576
• Molecular Formula: C24H18BrN3O2
• Molecular Weight: 460.33 g/mol
• Exact Mass: 459.06
• IUPAC Name: (E)-3-(5-bromo-2-phenylmethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: COc1ccc2nc(/C(C#N)=C/c3cc(Br)ccc3OCc3ccccc3)[nH]c2c1
• InChI: InChI=1S/C24H18BrN3O2/c1-29-20-8-9-21-22(13-20)28-24(27-21)18(14-26)11-17-12-19(25)7-10-23(17)30-15-16-5-3-2-4-6-16/h2-13H,15H2,1H3,(H,27,28)/b18-11+
• InChIKey: MJERHOVRXCXGGI-WOJGMQOQSA-N
• XLogP: 5.98
• 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	460.33
LogP ≤ 5	5.98
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)-3-(5-bromo-2-phenylmethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-(5-bromo-2-phenylmethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 6240576) is (E)-3-(5-bromo-2-phenylmethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-(5-bromo-2-phenylmethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-(5-bromo-2-phenylmethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile is COc1ccc2nc(/C(C#N)=C/c3cc(Br)ccc3OCc3ccccc3)[nH]c2c1.

What is the InChIKey of (E)-3-(5-bromo-2-phenylmethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?

The InChIKey is MJERHOVRXCXGGI-WOJGMQOQSA-N. The full InChI is InChI=1S/C24H18BrN3O2/c1-29-20-8-9-21-22(13-20)28-24(27-21)18(14-26)11-17-12-19(25)7-10-23(17)30-15-16-5-3-2-4-6-16/h2-13H,15H2,1H3,(H,27,28)/b18-11+.

What are the key properties of (E)-3-(5-bromo-2-phenylmethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?

(E)-3-(5-bromo-2-phenylmethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 460.33 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(5-bromo-2-phenylmethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6240576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).