4-chloro-3-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid

C22H14ClN3O3 — CID 3968759

About 4-chloro-3-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid

4-chloro-3-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid (PubChem CID 3968759) has the molecular formula C22H14ClN3O3 and a molecular weight of 403.83 g/mol. Its IUPAC name is 4-chloro-3-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-chloro-3-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid
• PubChem CID: 3968759
• Molecular Formula: C22H14ClN3O3
• Molecular Weight: 403.83 g/mol
• Exact Mass: 403.07
• IUPAC Name: 4-chloro-3-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid
• SMILES: Cc1ccc2nc(C(C#N)=Cc3ccc(-c4cc(C(=O)O)ccc4Cl)o3)[nH]c2c1
• InChI: InChI=1S/C22H14ClN3O3/c1-12-2-6-18-19(8-12)26-21(25-18)14(11-24)9-15-4-7-20(29-15)16-10-13(22(27)28)3-5-17(16)23/h2-10H,1H3,(H,25,26)(H,27,28)
• InChIKey: SSUVHHIHMWMNND-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 102.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.83
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid?

The IUPAC name of 4-chloro-3-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid (CID 3968759) is 4-chloro-3-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 4-chloro-3-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid?

The canonical SMILES for 4-chloro-3-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid is Cc1ccc2nc(C(C#N)=Cc3ccc(-c4cc(C(=O)O)ccc4Cl)o3)[nH]c2c1.

What is the InChIKey of 4-chloro-3-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid?

The InChIKey is SSUVHHIHMWMNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O3/c1-12-2-6-18-19(8-12)26-21(25-18)14(11-24)9-15-4-7-20(29-15)16-10-13(22(27)28)3-5-17(16)23/h2-10H,1H3,(H,25,26)(H,27,28).

What are the key properties of 4-chloro-3-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid?

4-chloro-3-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid has a molecular weight of 403.83 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 3968759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).