2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,3,5-trien-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid

C25H19N4O5+ — CID 140767813

About 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,3,5-trien-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid

2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,3,5-trien-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid (PubChem CID 140767813) has the molecular formula C25H19N4O5+ and a molecular weight of 455.45 g/mol. Its IUPAC name is 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,3,5-trien-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,3,5-trien-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid
• PubChem CID: 140767813
• Molecular Formula: C25H19N4O5+
• Molecular Weight: 455.45 g/mol
• Exact Mass: 455.13
• IUPAC Name: 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,3,5-trien-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid
• SMILES: CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(C2=C(c3noc(=O)[nH]3)C=[C+]C=C2)cc1
• InChI: InChI=1S/C25H18N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3,5-13H,2,14H2,1H3,(H-,27,28,30,31,32)/p+1
• InChIKey: BNFQLJULPPNUMW-UHFFFAOYSA-O
• XLogP: 3.70
• TPSA: 123.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.45
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,3,5-trien-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid?

The IUPAC name of 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,3,5-trien-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid (CID 140767813) is 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,3,5-trien-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid.

What is the SMILES notation for 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,3,5-trien-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid?

The canonical SMILES for 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,3,5-trien-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid is CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(C2=C(c3noc(=O)[nH]3)C=[C+]C=C2)cc1.

What is the InChIKey of 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,3,5-trien-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid?

The InChIKey is BNFQLJULPPNUMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H18N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3,5-13H,2,14H2,1H3,(H-,27,28,30,31,32)/p+1.

What are the key properties of 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,3,5-trien-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid?

2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,3,5-trien-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid has a molecular weight of 455.45 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,3,5-trien-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 140767813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).