About (Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol
(Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol (PubChem CID 135265668) has the molecular formula C29H28F3N3O3
and a molecular weight of 523.56 g/mol. Its IUPAC name is (Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol.
Molecular Properties
| Compound Name | (Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol |
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| PubChem CID | 135265668 |
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| Molecular Formula | C29H28F3N3O3 |
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| Molecular Weight | 523.56 g/mol |
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| Exact Mass | 523.21 |
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| IUPAC Name | (Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol |
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| SMILES | CC/C=C(\O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(-c4ccc(OC(F)(F)F)cc4)[nH]3)cn2)cc1 |
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| InChI | InChI=1S/C29H28F3N3O3/c1-4-5-26(36)28(2,3)18-37-22-11-6-19(7-12-22)24-15-10-21(16-33-24)27-34-17-25(35-27)20-8-13-23(14-9-20)38-29(30,31)32/h5-17,36H,4,18H2,1-3H3,(H,34,35)/b26-5- |
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| InChIKey | MFEYRHOZMGYIMW-PLYROHNOSA-N |
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| XLogP | 7.96 |
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| TPSA | 80.26 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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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 | 523.56 |
| LogP ≤ 5 | 7.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol?
The IUPAC name of (Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol (CID 135265668) is (Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol.
What is the SMILES notation for (Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol?
The canonical SMILES for (Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol is CC/C=C(\O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(-c4ccc(OC(F)(F)F)cc4)[nH]3)cn2)cc1.
What is the InChIKey of (Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol?
The InChIKey is MFEYRHOZMGYIMW-PLYROHNOSA-N. The full InChI is InChI=1S/C29H28F3N3O3/c1-4-5-26(36)28(2,3)18-37-22-11-6-19(7-12-22)24-15-10-21(16-33-24)27-34-17-25(35-27)20-8-13-23(14-9-20)38-29(30,31)32/h5-17,36H,4,18H2,1-3H3,(H,34,35)/b26-5-.
What are the key properties of (Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol?
(Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol has a molecular weight of 523.56 g/mol, XLogP of 7.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol is sourced from PubChem (CID 135265668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).