2-[4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]acetic acid

C19H13I2N3O3 — CID 3986117

About 2-[4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]acetic acid

2-[4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]acetic acid (PubChem CID 3986117) has the molecular formula C19H13I2N3O3 and a molecular weight of 585.14 g/mol. Its IUPAC name is 2-[4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]acetic acid
• PubChem CID: 3986117
• Molecular Formula: C19H13I2N3O3
• Molecular Weight: 585.14 g/mol
• Exact Mass: 584.90
• IUPAC Name: 2-[4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]acetic acid
• SMILES: Cc1ccc2nc(C(C#N)=Cc3cc(I)c(OCC(=O)O)c(I)c3)[nH]c2c1
• InChI: InChI=1S/C19H13I2N3O3/c1-10-2-3-15-16(4-10)24-19(23-15)12(8-22)5-11-6-13(20)18(14(21)7-11)27-9-17(25)26/h2-7H,9H2,1H3,(H,23,24)(H,25,26)
• InChIKey: DTFVFWUCWHDNLC-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 99.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.14
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]acetic acid?

The IUPAC name of 2-[4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]acetic acid (CID 3986117) is 2-[4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]acetic acid.

What is the SMILES notation for 2-[4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]acetic acid?

The canonical SMILES for 2-[4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]acetic acid is Cc1ccc2nc(C(C#N)=Cc3cc(I)c(OCC(=O)O)c(I)c3)[nH]c2c1.

What is the InChIKey of 2-[4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]acetic acid?

The InChIKey is DTFVFWUCWHDNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13I2N3O3/c1-10-2-3-15-16(4-10)24-19(23-15)12(8-22)5-11-6-13(20)18(14(21)7-11)27-9-17(25)26/h2-7H,9H2,1H3,(H,23,24)(H,25,26).

What are the key properties of 2-[4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]acetic acid?

2-[4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]acetic acid has a molecular weight of 585.14 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]acetic acid is sourced from PubChem (CID 3986117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).