About 1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5276080) has the molecular formula C38H35N3O4
and a molecular weight of 597.72 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.
Molecular Properties
| Compound Name | 1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid |
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| PubChem CID | 5276080 |
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| Molecular Formula | C38H35N3O4 |
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| Molecular Weight | 597.72 g/mol |
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| Exact Mass | 597.26 |
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| IUPAC Name | 1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid |
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| SMILES | COCCOc1ccc(-c2ccccc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1 |
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| InChI | InChI=1S/C38H35N3O4/c1-44-20-21-45-30-15-16-31(25-8-4-2-5-9-25)32(24-30)34-18-12-26-22-27(13-17-33(26)39-34)37-40-35-23-28(38(42)43)14-19-36(35)41(37)29-10-6-3-7-11-29/h2,4-5,8-9,12-19,22-24,29H,3,6-7,10-11,20-21H2,1H3,(H,42,43) |
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| InChIKey | HNLWWNWEZNYSKF-UHFFFAOYSA-N |
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| XLogP | 8.81 |
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| TPSA | 86.47 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 597.72 |
| LogP ≤ 5 | 8.81 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5276080) is 1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is COCCOc1ccc(-c2ccccc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1.
What is the InChIKey of 1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is HNLWWNWEZNYSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N3O4/c1-44-20-21-45-30-15-16-31(25-8-4-2-5-9-25)32(24-30)34-18-12-26-22-27(13-17-33(26)39-34)37-40-35-23-28(38(42)43)14-19-36(35)41(37)29-10-6-3-7-11-29/h2,4-5,8-9,12-19,22-24,29H,3,6-7,10-11,20-21H2,1H3,(H,42,43).
What are the key properties of 1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 597.72 g/mol, XLogP of 8.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).