(Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile

C24H16Br2FN3O2 — CID 126395949

About (Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile

(Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 126395949) has the molecular formula C24H16Br2FN3O2 and a molecular weight of 557.22 g/mol. Its IUPAC name is (Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 126395949
• Molecular Formula: C24H16Br2FN3O2
• Molecular Weight: 557.22 g/mol
• Exact Mass: 554.96
• IUPAC Name: (Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: COc1ccc2nc(/C(C#N)=C\c3cc(Br)c(OCc4ccccc4F)c(Br)c3)[nH]c2c1
• InChI: InChI=1S/C24H16Br2FN3O2/c1-31-17-6-7-21-22(11-17)30-24(29-21)16(12-28)8-14-9-18(25)23(19(26)10-14)32-13-15-4-2-3-5-20(15)27/h2-11H,13H2,1H3,(H,29,30)/b16-8-
• InChIKey: JDZYHLJJVWRWNA-PXNMLYILSA-N
• XLogP: 6.88
• TPSA: 70.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.22
LogP ≤ 5	6.88
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 (Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 126395949) is (Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile is COc1ccc2nc(/C(C#N)=C\c3cc(Br)c(OCc4ccccc4F)c(Br)c3)[nH]c2c1.

What is the InChIKey of (Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?

The InChIKey is JDZYHLJJVWRWNA-PXNMLYILSA-N. The full InChI is InChI=1S/C24H16Br2FN3O2/c1-31-17-6-7-21-22(11-17)30-24(29-21)16(12-28)8-14-9-18(25)23(19(26)10-14)32-13-15-4-2-3-5-20(15)27/h2-11H,13H2,1H3,(H,29,30)/b16-8-.

What are the key properties of (Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?

(Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 557.22 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 126395949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).