About [2-[2-[3-[5-(2-ethoxycarbonyloxyphenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]phenyl] ethyl carbonate
[2-[2-[3-[5-(2-ethoxycarbonyloxyphenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]phenyl] ethyl carbonate (PubChem CID 118529877) has the molecular formula C30H26N4O6
and a molecular weight of 538.56 g/mol. Its IUPAC name is [2-[2-[3-[5-(2-ethoxycarbonyloxyphenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]phenyl] ethyl carbonate.
Molecular Properties
| Compound Name | [2-[2-[3-[5-(2-ethoxycarbonyloxyphenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]phenyl] ethyl carbonate |
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| PubChem CID | 118529877 |
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| Molecular Formula | C30H26N4O6 |
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| Molecular Weight | 538.56 g/mol |
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| Exact Mass | 538.19 |
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| IUPAC Name | [2-[2-[3-[5-(2-ethoxycarbonyloxyphenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]phenyl] ethyl carbonate |
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| SMILES | CCOC(=O)Oc1ccccc1-c1cnc(-c2cccc(-c3ncc(-c4ccccc4OC(=O)OCC)[nH]3)c2)[nH]1 |
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| InChI | InChI=1S/C30H26N4O6/c1-3-37-29(35)39-25-14-7-5-12-21(25)23-17-31-27(33-23)19-10-9-11-20(16-19)28-32-18-24(34-28)22-13-6-8-15-26(22)40-30(36)38-4-2/h5-18H,3-4H2,1-2H3,(H,31,33)(H,32,34) |
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| InChIKey | FUGKRUSYGODSEY-UHFFFAOYSA-N |
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| XLogP | 6.87 |
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| TPSA | 128.42 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 538.56 |
| LogP ≤ 5 | 6.87 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[2-[3-[5-(2-ethoxycarbonyloxyphenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]phenyl] ethyl carbonate?
The IUPAC name of [2-[2-[3-[5-(2-ethoxycarbonyloxyphenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]phenyl] ethyl carbonate (CID 118529877) is [2-[2-[3-[5-(2-ethoxycarbonyloxyphenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]phenyl] ethyl carbonate.
What is the SMILES notation for [2-[2-[3-[5-(2-ethoxycarbonyloxyphenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]phenyl] ethyl carbonate?
The canonical SMILES for [2-[2-[3-[5-(2-ethoxycarbonyloxyphenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccccc1-c1cnc(-c2cccc(-c3ncc(-c4ccccc4OC(=O)OCC)[nH]3)c2)[nH]1.
What is the InChIKey of [2-[2-[3-[5-(2-ethoxycarbonyloxyphenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]phenyl] ethyl carbonate?
The InChIKey is FUGKRUSYGODSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O6/c1-3-37-29(35)39-25-14-7-5-12-21(25)23-17-31-27(33-23)19-10-9-11-20(16-19)28-32-18-24(34-28)22-13-6-8-15-26(22)40-30(36)38-4-2/h5-18H,3-4H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of [2-[2-[3-[5-(2-ethoxycarbonyloxyphenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]phenyl] ethyl carbonate?
[2-[2-[3-[5-(2-ethoxycarbonyloxyphenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]phenyl] ethyl carbonate has a molecular weight of 538.56 g/mol, XLogP of 6.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3-[5-(2-ethoxycarbonyloxyphenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]phenyl] ethyl carbonate is sourced from PubChem (CID 118529877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).