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

C26H20BrCl2N3O2 — CID 126377990

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

(Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 126377990) has the molecular formula C26H20BrCl2N3O2 and a molecular weight of 557.28 g/mol. Its IUPAC name is (Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 126377990
• Molecular Formula: C26H20BrCl2N3O2
• Molecular Weight: 557.28 g/mol
• Exact Mass: 555.01
• IUPAC Name: (Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: CCOc1cc(/C=C(/C#N)c2nc3ccc(C)cc3[nH]2)c(Br)cc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H20BrCl2N3O2/c1-3-33-24-10-17(9-18(13-30)26-31-22-7-4-15(2)8-23(22)32-26)20(27)12-25(24)34-14-16-5-6-19(28)11-21(16)29/h4-12H,3,14H2,1-2H3,(H,31,32)/b18-9-
• InChIKey: IMBZLYLRQNACRN-NVMNQCDNSA-N
• XLogP: 7.98
• TPSA: 70.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.28
LogP ≤ 5	7.98
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-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 126377990) is (Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

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

The canonical SMILES for (Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is CCOc1cc(/C=C(/C#N)c2nc3ccc(C)cc3[nH]2)c(Br)cc1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is IMBZLYLRQNACRN-NVMNQCDNSA-N. The full InChI is InChI=1S/C26H20BrCl2N3O2/c1-3-33-24-10-17(9-18(13-30)26-31-22-7-4-15(2)8-23(22)32-26)20(27)12-25(24)34-14-16-5-6-19(28)11-21(16)29/h4-12H,3,14H2,1-2H3,(H,31,32)/b18-9-.

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

(Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 557.28 g/mol, XLogP of 7.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 126377990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).