2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

C28H25BrN4O4 — CID 126397362

About 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126397362) has the molecular formula C28H25BrN4O4 and a molecular weight of 561.44 g/mol. Its IUPAC name is 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126397362
• Molecular Formula: C28H25BrN4O4
• Molecular Weight: 561.44 g/mol
• Exact Mass: 560.11
• IUPAC Name: 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCOc1cc(/C=C(/C#N)c2nc3ccc(OC)cc3[nH]2)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C28H25BrN4O4/c1-4-36-25-13-18(11-19(15-30)28-32-23-10-9-21(35-3)14-24(23)33-28)12-22(29)27(25)37-16-26(34)31-20-7-5-17(2)6-8-20/h5-14H,4,16H2,1-3H3,(H,31,34)(H,32,33)/b19-11-
• InChIKey: SESGNKKAOJXHTG-ODLFYWEKSA-N
• XLogP: 6.12
• TPSA: 109.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.44
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 126397362) is 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(/C=C(/C#N)c2nc3ccc(OC)cc3[nH]2)cc(Br)c1OCC(=O)Nc1ccc(C)cc1.

What is the InChIKey of 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is SESGNKKAOJXHTG-ODLFYWEKSA-N. The full InChI is InChI=1S/C28H25BrN4O4/c1-4-36-25-13-18(11-19(15-30)28-32-23-10-9-21(35-3)14-24(23)33-28)12-22(29)27(25)37-16-26(34)31-20-7-5-17(2)6-8-20/h5-14H,4,16H2,1-3H3,(H,31,34)(H,32,33)/b19-11-.

What are the key properties of 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?

2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 561.44 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126397362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).