About 2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid
2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 162675969) has the molecular formula C36H26N4O6
and a molecular weight of 610.63 g/mol. Its IUPAC name is 2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid.
Molecular Properties
| Compound Name | 2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid |
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| PubChem CID | 162675969 |
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| Molecular Formula | C36H26N4O6 |
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| Molecular Weight | 610.63 g/mol |
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| Exact Mass | 610.19 |
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| IUPAC Name | 2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid |
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| SMILES | O=C(O)c1ccc2nc(-c3ccc(OCc4ccccc4COc4ccc(-c5nc6ccc(C(=O)O)cc6[nH]5)cc4)cc3)[nH]c2c1 |
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| InChI | InChI=1S/C36H26N4O6/c41-35(42)23-9-15-29-31(17-23)39-33(37-29)21-5-11-27(12-6-21)45-19-25-3-1-2-4-26(25)20-46-28-13-7-22(8-14-28)34-38-30-16-10-24(36(43)44)18-32(30)40-34/h1-18H,19-20H2,(H,37,39)(H,38,40)(H,41,42)(H,43,44) |
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| InChIKey | ZSWZTGHRWIKBPL-UHFFFAOYSA-N |
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| XLogP | 7.33 |
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| TPSA | 150.42 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 610.63 |
| LogP ≤ 5 | 7.33 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid (CID 162675969) is 2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc(OCc4ccccc4COc4ccc(-c5nc6ccc(C(=O)O)cc6[nH]5)cc4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is ZSWZTGHRWIKBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N4O6/c41-35(42)23-9-15-29-31(17-23)39-33(37-29)21-5-11-27(12-6-21)45-19-25-3-1-2-4-26(25)20-46-28-13-7-22(8-14-28)34-38-30-16-10-24(36(43)44)18-32(30)40-34/h1-18H,19-20H2,(H,37,39)(H,38,40)(H,41,42)(H,43,44).
What are the key properties of 2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid?
2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 610.63 g/mol, XLogP of 7.33, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 162675969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).