2-[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide

C28H25IN4O3 — CID 126377100

About 2-[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide

2-[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126377100) has the molecular formula C28H25IN4O3 and a molecular weight of 592.44 g/mol. Its IUPAC name is 2-[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126377100
• Molecular Formula: C28H25IN4O3
• Molecular Weight: 592.44 g/mol
• Exact Mass: 592.10
• IUPAC Name: 2-[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCOc1cc(/C=C(/C#N)c2nc3ccc(C)cc3[nH]2)cc(I)c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C28H25IN4O3/c1-4-35-25-14-19(12-20(15-30)28-32-23-10-7-18(3)11-24(23)33-28)13-22(29)27(25)36-16-26(34)31-21-8-5-17(2)6-9-21/h5-14H,4,16H2,1-3H3,(H,31,34)(H,32,33)/b20-12-
• InChIKey: DRMQHHSUJWUUJD-NDENLUEZSA-N
• XLogP: 6.26
• TPSA: 100.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.44
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide (CID 126377100) is 2-[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide.

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

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

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

The InChIKey is DRMQHHSUJWUUJD-NDENLUEZSA-N. The full InChI is InChI=1S/C28H25IN4O3/c1-4-35-25-14-19(12-20(15-30)28-32-23-10-7-18(3)11-24(23)33-28)13-22(29)27(25)36-16-26(34)31-21-8-5-17(2)6-9-21/h5-14H,4,16H2,1-3H3,(H,31,34)(H,32,33)/b20-12-.

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

2-[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 592.44 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126377100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).