(Z)-3-[5-(4-iodophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C21H14IN3O — CID 50886485

About (Z)-3-[5-(4-iodophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

(Z)-3-[5-(4-iodophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 50886485) has the molecular formula C21H14IN3O and a molecular weight of 451.27 g/mol. Its IUPAC name is (Z)-3-[5-(4-iodophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[5-(4-iodophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 50886485
• Molecular Formula: C21H14IN3O
• Molecular Weight: 451.27 g/mol
• Exact Mass: 451.02
• IUPAC Name: (Z)-3-[5-(4-iodophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: Cc1ccc2nc(/C(C#N)=C\c3ccc(-c4ccc(I)cc4)o3)[nH]c2c1
• InChI: InChI=1S/C21H14IN3O/c1-13-2-8-18-19(10-13)25-21(24-18)15(12-23)11-17-7-9-20(26-17)14-3-5-16(22)6-4-14/h2-11H,1H3,(H,24,25)/b15-11-
• InChIKey: DSMHWCSGUVGUSM-PTNGSMBKSA-N
• XLogP: 5.80
• TPSA: 65.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.27
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (Z)-3-[5-(4-iodophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[5-(4-iodophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 50886485) is (Z)-3-[5-(4-iodophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-[5-(4-iodophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-[5-(4-iodophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1ccc2nc(/C(C#N)=C\c3ccc(-c4ccc(I)cc4)o3)[nH]c2c1.

What is the InChIKey of (Z)-3-[5-(4-iodophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The InChIKey is DSMHWCSGUVGUSM-PTNGSMBKSA-N. The full InChI is InChI=1S/C21H14IN3O/c1-13-2-8-18-19(10-13)25-21(24-18)15(12-23)11-17-7-9-20(26-17)14-3-5-16(22)6-4-14/h2-11H,1H3,(H,24,25)/b15-11-.

What are the key properties of (Z)-3-[5-(4-iodophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

(Z)-3-[5-(4-iodophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 451.27 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-(4-iodophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 50886485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).