About ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid
ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid (PubChem CID 170907724) has the molecular formula C30H28N6O5
and a molecular weight of 552.59 g/mol. Its IUPAC name is ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid.
Molecular Properties
| Compound Name | ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid |
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| PubChem CID | 170907724 |
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| Molecular Formula | C30H28N6O5 |
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| Molecular Weight | 552.59 g/mol |
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| Exact Mass | 552.21 |
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| IUPAC Name | ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid |
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| SMILES | CCOC(=O)c1cccc2nc(OCC)n(Cc3ccc(-c4ccccc4C4=NN4)cc3)c12.O=C(O)n1ccnc1 |
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| InChI | InChI=1S/C26H24N4O3.C4H4N2O2/c1-3-32-25(31)21-10-7-11-22-23(21)30(26(27-22)33-4-2)16-17-12-14-18(15-13-17)19-8-5-6-9-20(19)24-28-29-24;7-4(8)6-2-1-5-3-6/h5-15H,3-4,16H2,1-2H3,(H,28,29);1-3H,(H,7,8) |
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| InChIKey | NEJKGINQHCBUNB-UHFFFAOYSA-N |
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| XLogP | 5.00 |
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| TPSA | 142.77 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.59 |
| LogP ≤ 5 | 5.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid?
The IUPAC name of ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid (CID 170907724) is ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid.
What is the SMILES notation for ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid?
The canonical SMILES for ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid is CCOC(=O)c1cccc2nc(OCC)n(Cc3ccc(-c4ccccc4C4=NN4)cc3)c12.O=C(O)n1ccnc1.
What is the InChIKey of ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid?
The InChIKey is NEJKGINQHCBUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3.C4H4N2O2/c1-3-32-25(31)21-10-7-11-22-23(21)30(26(27-22)33-4-2)16-17-12-14-18(15-13-17)19-8-5-6-9-20(19)24-28-29-24;7-4(8)6-2-1-5-3-6/h5-15H,3-4,16H2,1-2H3,(H,28,29);1-3H,(H,7,8).
What are the key properties of ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid?
ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid has a molecular weight of 552.59 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid is sourced from PubChem (CID 170907724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).