3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C25H19BrFN3O2 — CID 3484719

About 3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 3484719) has the molecular formula C25H19BrFN3O2 and a molecular weight of 492.35 g/mol. Its IUPAC name is 3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 3484719
• Molecular Formula: C25H19BrFN3O2
• Molecular Weight: 492.35 g/mol
• Exact Mass: 491.06
• IUPAC Name: 3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: COc1cc(C=C(C#N)c2nc3ccc(C)cc3[nH]2)cc(Br)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C25H19BrFN3O2/c1-15-3-8-21-22(9-15)30-25(29-21)18(13-28)10-17-11-20(26)24(23(12-17)31-2)32-14-16-4-6-19(27)7-5-16/h3-12H,14H2,1-2H3,(H,29,30)
• InChIKey: CBOWQDZVHYBLQX-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 70.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.35
LogP ≤ 5	6.42
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 3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of 3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 3484719) is 3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for 3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The canonical SMILES for 3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is COc1cc(C=C(C#N)c2nc3ccc(C)cc3[nH]2)cc(Br)c1OCc1ccc(F)cc1.

What is the InChIKey of 3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The InChIKey is CBOWQDZVHYBLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrFN3O2/c1-15-3-8-21-22(9-15)30-25(29-21)18(13-28)10-17-11-20(26)24(23(12-17)31-2)32-14-16-4-6-19(27)7-5-16/h3-12H,14H2,1-2H3,(H,29,30).

What are the key properties of 3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 492.35 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 3484719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).