2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide

C26H21IN4O4 — CID 126395821

About 2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide

2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide (PubChem CID 126395821) has the molecular formula C26H21IN4O4 and a molecular weight of 580.38 g/mol. Its IUPAC name is 2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide
• PubChem CID: 126395821
• Molecular Formula: C26H21IN4O4
• Molecular Weight: 580.38 g/mol
• Exact Mass: 580.06
• IUPAC Name: 2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide
• SMILES: COc1ccc2nc(/C(C#N)=C\c3cc(I)c(OCC(=O)Nc4ccccc4)c(OC)c3)[nH]c2c1
• InChI: InChI=1S/C26H21IN4O4/c1-33-19-8-9-21-22(13-19)31-26(30-21)17(14-28)10-16-11-20(27)25(23(12-16)34-2)35-15-24(32)29-18-6-4-3-5-7-18/h3-13H,15H2,1-2H3,(H,29,32)(H,30,31)/b17-10-
• InChIKey: IUKFLKZGDLFKIA-YVLHZVERSA-N
• XLogP: 5.27
• TPSA: 109.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.38
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-methoxy-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide (CID 126395821) is 2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide is COc1ccc2nc(/C(C#N)=C\c3cc(I)c(OCC(=O)Nc4ccccc4)c(OC)c3)[nH]c2c1.

What is the InChIKey of 2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide?

The InChIKey is IUKFLKZGDLFKIA-YVLHZVERSA-N. The full InChI is InChI=1S/C26H21IN4O4/c1-33-19-8-9-21-22(13-19)31-26(30-21)17(14-28)10-16-11-20(27)25(23(12-16)34-2)35-15-24(32)29-18-6-4-3-5-7-18/h3-13H,15H2,1-2H3,(H,29,32)(H,30,31)/b17-10-.

What are the key properties of 2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide?

2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 580.38 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126395821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).