About [chloro(phenyl)methyl] [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenyl] carbonate
[chloro(phenyl)methyl] [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenyl] carbonate (PubChem CID 172800421) has the molecular formula C29H23ClN2O5S
and a molecular weight of 547.03 g/mol. Its IUPAC name is [chloro(phenyl)methyl] [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenyl] carbonate.
Molecular Properties
| Compound Name | [chloro(phenyl)methyl] [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenyl] carbonate |
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| PubChem CID | 172800421 |
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| Molecular Formula | C29H23ClN2O5S |
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| Molecular Weight | 547.03 g/mol |
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| Exact Mass | 546.10 |
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| IUPAC Name | [chloro(phenyl)methyl] [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenyl] carbonate |
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| SMILES | COc1cc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc(OC)c1OC(=O)OC(Cl)c1ccccc1 |
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| InChI | InChI=1S/C29H23ClN2O5S/c1-34-21-16-20(17-22(35-2)26(21)36-29(33)37-27(30)19-12-7-4-8-13-19)28-31-24(18-10-5-3-6-11-18)25(32-28)23-14-9-15-38-23/h3-17,27H,1-2H3,(H,31,32) |
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| InChIKey | QUBCNTFGUJFEIZ-UHFFFAOYSA-N |
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| XLogP | 7.94 |
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| TPSA | 82.67 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.03 |
| LogP ≤ 5 | 7.94 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [chloro(phenyl)methyl] [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenyl] carbonate?
The IUPAC name of [chloro(phenyl)methyl] [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenyl] carbonate (CID 172800421) is [chloro(phenyl)methyl] [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenyl] carbonate.
What is the SMILES notation for [chloro(phenyl)methyl] [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenyl] carbonate?
The canonical SMILES for [chloro(phenyl)methyl] [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenyl] carbonate is COc1cc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc(OC)c1OC(=O)OC(Cl)c1ccccc1.
What is the InChIKey of [chloro(phenyl)methyl] [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenyl] carbonate?
The InChIKey is QUBCNTFGUJFEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O5S/c1-34-21-16-20(17-22(35-2)26(21)36-29(33)37-27(30)19-12-7-4-8-13-19)28-31-24(18-10-5-3-6-11-18)25(32-28)23-14-9-15-38-23/h3-17,27H,1-2H3,(H,31,32).
What are the key properties of [chloro(phenyl)methyl] [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenyl] carbonate?
[chloro(phenyl)methyl] [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenyl] carbonate has a molecular weight of 547.03 g/mol, XLogP of 7.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(phenyl)methyl] [2,6-dimethoxy-4-(4-phenyl-5-thiophen-2-yl-1H-imidazol-2-yl)phenyl] carbonate is sourced from PubChem (CID 172800421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).