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

C25H19Br2N3O — CID 126192558

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

(Z)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 126192558) has the molecular formula C25H19Br2N3O and a molecular weight of 537.26 g/mol. Its IUPAC name is (Z)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 126192558
• Molecular Formula: C25H19Br2N3O
• Molecular Weight: 537.26 g/mol
• Exact Mass: 534.99
• IUPAC Name: (Z)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: Cc1cc2nc(/C(C#N)=C\c3ccc(OCc4ccc(Br)cc4Br)cc3)[nH]c2cc1C
• InChI: InChI=1S/C25H19Br2N3O/c1-15-9-23-24(10-16(15)2)30-25(29-23)19(13-28)11-17-3-7-21(8-4-17)31-14-18-5-6-20(26)12-22(18)27/h3-12H,14H2,1-2H3,(H,29,30)/b19-11-
• InChIKey: ADBFLVCRBGEEFY-ODLFYWEKSA-N
• XLogP: 7.35
• TPSA: 61.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.26
LogP ≤ 5	7.35
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 (Z)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 126192558) is (Z)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

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

The canonical SMILES for (Z)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1cc2nc(/C(C#N)=C\c3ccc(OCc4ccc(Br)cc4Br)cc3)[nH]c2cc1C.

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

The InChIKey is ADBFLVCRBGEEFY-ODLFYWEKSA-N. The full InChI is InChI=1S/C25H19Br2N3O/c1-15-9-23-24(10-16(15)2)30-25(29-23)19(13-28)11-17-3-7-21(8-4-17)31-14-18-5-6-20(26)12-22(18)27/h3-12H,14H2,1-2H3,(H,29,30)/b19-11-.

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

(Z)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 537.26 g/mol, XLogP of 7.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 126192558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).