methyl 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate

C26H21N3O4 — CID 6142592

About methyl 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate

methyl 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate (PubChem CID 6142592) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is methyl 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate
• PubChem CID: 6142592
• Molecular Formula: C26H21N3O4
• Molecular Weight: 439.47 g/mol
• Exact Mass: 439.15
• IUPAC Name: methyl 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate
• SMILES: COC(=O)c1ccc(COc2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)cc2OC)cc1
• InChI: InChI=1S/C26H21N3O4/c1-31-24-14-18(13-20(15-27)25-28-21-5-3-4-6-22(21)29-25)9-12-23(24)33-16-17-7-10-19(11-8-17)26(30)32-2/h3-14H,16H2,1-2H3,(H,28,29)/b20-13+
• InChIKey: GOTWRUJPUNIJKP-DEDYPNTBSA-N
• XLogP: 5.00
• TPSA: 97.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.47
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
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 methyl 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate?

The IUPAC name of methyl 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate (CID 6142592) is methyl 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate.

What is the SMILES notation for methyl 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate?

The canonical SMILES for methyl 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)cc2OC)cc1.

What is the InChIKey of methyl 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate?

The InChIKey is GOTWRUJPUNIJKP-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-31-24-14-18(13-20(15-27)25-28-21-5-3-4-6-22(21)29-25)9-12-23(24)33-16-17-7-10-19(11-8-17)26(30)32-2/h3-14H,16H2,1-2H3,(H,28,29)/b20-13+.

What are the key properties of methyl 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate?

methyl 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate has a molecular weight of 439.47 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate is sourced from PubChem (CID 6142592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).