(Z)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C24H17Br2N3O — CID 126379362

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

(Z)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 126379362) has the molecular formula C24H17Br2N3O and a molecular weight of 523.23 g/mol. Its IUPAC name is (Z)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 126379362
• Molecular Formula: C24H17Br2N3O
• Molecular Weight: 523.23 g/mol
• Exact Mass: 520.97
• IUPAC Name: (Z)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: Cc1ccc2nc(/C(C#N)=C\c3cc(Br)ccc3OCc3ccc(Br)cc3)[nH]c2c1
• InChI: InChI=1S/C24H17Br2N3O/c1-15-2-8-21-22(10-15)29-24(28-21)18(13-27)11-17-12-20(26)7-9-23(17)30-14-16-3-5-19(25)6-4-16/h2-12H,14H2,1H3,(H,28,29)/b18-11-
• InChIKey: YVDKYIVGTQUGHV-WQRHYEAKSA-N
• XLogP: 7.04
• TPSA: 61.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.23
LogP ≤ 5	7.04
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-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 126379362) is (Z)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

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

The canonical SMILES for (Z)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1ccc2nc(/C(C#N)=C\c3cc(Br)ccc3OCc3ccc(Br)cc3)[nH]c2c1.

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

The InChIKey is YVDKYIVGTQUGHV-WQRHYEAKSA-N. The full InChI is InChI=1S/C24H17Br2N3O/c1-15-2-8-21-22(10-15)29-24(28-21)18(13-27)11-17-12-20(26)7-9-23(17)30-14-16-3-5-19(25)6-4-16/h2-12H,14H2,1H3,(H,28,29)/b18-11-.

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

(Z)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 523.23 g/mol, XLogP of 7.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 126379362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).