(E)-2-(1H-benzimidazol-2-yl)-3-[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]prop-2-enenitrile

C23H14BrClFN3O — CID 50871337

About (E)-2-(1H-benzimidazol-2-yl)-3-[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 50871337) has the molecular formula C23H14BrClFN3O and a molecular weight of 482.74 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1H-benzimidazol-2-yl)-3-[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
• PubChem CID: 50871337
• Molecular Formula: C23H14BrClFN3O
• Molecular Weight: 482.74 g/mol
• Exact Mass: 481.00
• IUPAC Name: (E)-2-(1H-benzimidazol-2-yl)-3-[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
• SMILES: N#C/C(=C\c1cc(Br)ccc1OCc1c(F)cccc1Cl)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C23H14BrClFN3O/c24-16-8-9-22(30-13-17-18(25)4-3-5-19(17)26)14(11-16)10-15(12-27)23-28-20-6-1-2-7-21(20)29-23/h1-11H,13H2,(H,28,29)/b15-10+
• InChIKey: IXWPXALAESJGLD-XNTDXEJSSA-N
• XLogP: 6.76
• TPSA: 61.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.74
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]prop-2-enenitrile?

The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]prop-2-enenitrile (CID 50871337) is (E)-2-(1H-benzimidazol-2-yl)-3-[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]prop-2-enenitrile.

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

The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]prop-2-enenitrile is N#C/C(=C\c1cc(Br)ccc1OCc1c(F)cccc1Cl)c1nc2ccccc2[nH]1.

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

The InChIKey is IXWPXALAESJGLD-XNTDXEJSSA-N. The full InChI is InChI=1S/C23H14BrClFN3O/c24-16-8-9-22(30-13-17-18(25)4-3-5-19(17)26)14(11-16)10-15(12-27)23-28-20-6-1-2-7-21(20)29-23/h1-11H,13H2,(H,28,29)/b15-10+.

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

(E)-2-(1H-benzimidazol-2-yl)-3-[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 482.74 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1H-benzimidazol-2-yl)-3-[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 50871337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).