4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole

C26H28IN3O2 — CID 59479384

About 4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole

4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole (PubChem CID 59479384) has the molecular formula C26H28IN3O2 and a molecular weight of 541.43 g/mol. Its IUPAC name is 4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole.

Molecular Properties

• Compound Name: 4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole
• PubChem CID: 59479384
• Molecular Formula: C26H28IN3O2
• Molecular Weight: 541.43 g/mol
• Exact Mass: 541.12
• IUPAC Name: 4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole
• SMILES: COCCn1c(-c2ccc(C(C)C)cc2)nc2c(I)c(Cc3cccnc3)cc(OC)c21
• InChI: InChI=1S/C26H28IN3O2/c1-17(2)19-7-9-20(10-8-19)26-29-24-23(27)21(14-18-6-5-11-28-16-18)15-22(32-4)25(24)30(26)12-13-31-3/h5-11,15-17H,12-14H2,1-4H3
• InChIKey: WWJGSXJRDBEJOC-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 49.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.43
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole?

The IUPAC name of 4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole (CID 59479384) is 4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole.

What is the SMILES notation for 4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole?

The canonical SMILES for 4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole is COCCn1c(-c2ccc(C(C)C)cc2)nc2c(I)c(Cc3cccnc3)cc(OC)c21.

What is the InChIKey of 4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole?

The InChIKey is WWJGSXJRDBEJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28IN3O2/c1-17(2)19-7-9-20(10-8-19)26-29-24-23(27)21(14-18-6-5-11-28-16-18)15-22(32-4)25(24)30(26)12-13-31-3/h5-11,15-17H,12-14H2,1-4H3.

What are the key properties of 4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole?

4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole has a molecular weight of 541.43 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole is sourced from PubChem (CID 59479384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).