About (E)-1-(4,4-dimethylcyclohexyl)-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one
(E)-1-(4,4-dimethylcyclohexyl)-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one (PubChem CID 118941645) has the molecular formula C38H36FN3O
and a molecular weight of 569.72 g/mol. Its IUPAC name is (E)-1-(4,4-dimethylcyclohexyl)-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-(4,4-dimethylcyclohexyl)-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one |
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| PubChem CID | 118941645 |
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| Molecular Formula | C38H36FN3O |
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| Molecular Weight | 569.72 g/mol |
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| Exact Mass | 569.28 |
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| IUPAC Name | (E)-1-(4,4-dimethylcyclohexyl)-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one |
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| SMILES | CC1(C)CCC(C(=O)/C=C/c2nc(F)ccc2-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CC1 |
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| InChI | InChI=1S/C38H36FN3O/c1-37(2)24-22-28(23-25-37)35(43)20-19-33-32(18-21-36(39)41-33)34-26-42(27-40-34)38(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-21,26-28H,22-25H2,1-2H3/b20-19+ |
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| InChIKey | BPQJGIQUOSBTKV-FMQUCBEESA-N |
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| XLogP | 8.72 |
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| TPSA | 47.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 569.72 |
| LogP ≤ 5 | 8.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-1-(4,4-dimethylcyclohexyl)-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4,4-dimethylcyclohexyl)-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one (CID 118941645) is (E)-1-(4,4-dimethylcyclohexyl)-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4,4-dimethylcyclohexyl)-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4,4-dimethylcyclohexyl)-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one is CC1(C)CCC(C(=O)/C=C/c2nc(F)ccc2-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CC1.
What is the InChIKey of (E)-1-(4,4-dimethylcyclohexyl)-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one?
The InChIKey is BPQJGIQUOSBTKV-FMQUCBEESA-N. The full InChI is InChI=1S/C38H36FN3O/c1-37(2)24-22-28(23-25-37)35(43)20-19-33-32(18-21-36(39)41-33)34-26-42(27-40-34)38(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-21,26-28H,22-25H2,1-2H3/b20-19+.
What are the key properties of (E)-1-(4,4-dimethylcyclohexyl)-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one?
(E)-1-(4,4-dimethylcyclohexyl)-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one has a molecular weight of 569.72 g/mol, XLogP of 8.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4,4-dimethylcyclohexyl)-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 118941645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).