3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid

C34H29N5O6 — CID 138707452

About 3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid

3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid (PubChem CID 138707452) has the molecular formula C34H29N5O6 and a molecular weight of 603.64 g/mol. Its IUPAC name is 3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
• PubChem CID: 138707452
• Molecular Formula: C34H29N5O6
• Molecular Weight: 603.64 g/mol
• Exact Mass: 603.21
• IUPAC Name: 3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
• SMILES: CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2-c2noc(=O)[nH]2)cc1
• InChI: InChI=1S/C34H29N5O6/c1-4-44-33-35-28-7-5-6-26(32(41)42)29(28)39(33)19-20-8-10-22(11-9-20)27-18-24(16-17-25(27)30-36-34(43)45-37-30)21-12-14-23(15-13-21)31(40)38(2)3/h5-18H,4,19H2,1-3H3,(H,41,42)(H,36,37,43)
• InChIKey: ZUNJTESEHLJUJH-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 143.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.64
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid (CID 138707452) is 3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid.

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

The canonical SMILES for 3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid is CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2-c2noc(=O)[nH]2)cc1.

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

The InChIKey is ZUNJTESEHLJUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N5O6/c1-4-44-33-35-28-7-5-6-26(32(41)42)29(28)39(33)19-20-8-10-22(11-9-20)27-18-24(16-17-25(27)30-36-34(43)45-37-30)21-12-14-23(15-13-21)31(40)38(2)3/h5-18H,4,19H2,1-3H3,(H,41,42)(H,36,37,43).

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

3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid has a molecular weight of 603.64 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid is sourced from PubChem (CID 138707452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).