X89
1-[(2R)-2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
| Created: | 2010-09-29 |
| Last modified: | 2011-06-04 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 39 |
| Chiral Atom Count | 1 |
| Bond Count | 41 |
| Aromatic Bond Count | 17 |
Chemical Component Summary | |
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| Name | 1-[(2R)-2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole |
| Systematic Name (OpenEye OEToolkits) | 1-[(2R)-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole |
| Formula | C18 H14 Cl4 N2 O |
| Molecular Weight | 416.129 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(c(Cl)c1)C(OCc2ccc(Cl)cc2Cl)Cn3ccnc3 |
| SMILES | CACTVS | 3.370 | Clc1ccc(CO[CH](Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1 |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(c(cc1Cl)Cl)COC(Cn2ccnc2)c3ccc(cc3Cl)Cl |
| Canonical SMILES | CACTVS | 3.370 | Clc1ccc(CO[C@@H](Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1 |
| Canonical SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(c(cc1Cl)Cl)CO[C@@H](Cn2ccnc2)c3ccc(cc3Cl)Cl |
| InChI | InChI | 1.03 | InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | BYBLEWFAAKGYCD-SFHVURJKSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 1150344 |
| ChEMBL | CHEMBL368348 |
| ChEBI | CHEBI:82894 |
| CCDC/CSD | MICONZ, UDUROD, EVATED, EVATAZ, MICONZ01, PAVPOV, PAVPOV01, PAVPIP, PAVQAI, MICONZ02, PAVPIP01, PAVPUB |
