About [3-(4-chlorophenoxy)-2-ethoxy-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
[3-(4-chlorophenoxy)-2-ethoxy-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 74223947) has the molecular formula C29H21ClF6N4O3
and a molecular weight of 622.95 g/mol. Its IUPAC name is [3-(4-chlorophenoxy)-2-ethoxy-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
Molecular Properties
| Compound Name | [3-(4-chlorophenoxy)-2-ethoxy-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol |
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| PubChem CID | 74223947 |
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| Molecular Formula | C29H21ClF6N4O3 |
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| Molecular Weight | 622.95 g/mol |
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| Exact Mass | 622.12 |
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| IUPAC Name | [3-(4-chlorophenoxy)-2-ethoxy-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol |
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| SMILES | CCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(C(F)(F)F)c1Oc1ccc(Cl)cc1 |
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| InChI | InChI=1S/C29H21ClF6N4O3/c1-3-42-26-25(43-19-8-6-18(30)7-9-19)24(29(34,35)36)20-12-16(4-10-21(20)39-26)27(41,23-14-37-15-40(23)2)17-5-11-22(38-13-17)28(31,32)33/h4-15,41H,3H2,1-2H3 |
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| InChIKey | DJTRYZOLOWBFQI-UHFFFAOYSA-N |
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| XLogP | 7.53 |
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| TPSA | 82.29 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 622.95 |
| LogP ≤ 5 | 7.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [3-(4-chlorophenoxy)-2-ethoxy-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [3-(4-chlorophenoxy)-2-ethoxy-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 74223947) is [3-(4-chlorophenoxy)-2-ethoxy-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [3-(4-chlorophenoxy)-2-ethoxy-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [3-(4-chlorophenoxy)-2-ethoxy-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is CCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(C(F)(F)F)c1Oc1ccc(Cl)cc1.
What is the InChIKey of [3-(4-chlorophenoxy)-2-ethoxy-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is DJTRYZOLOWBFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF6N4O3/c1-3-42-26-25(43-19-8-6-18(30)7-9-19)24(29(34,35)36)20-12-16(4-10-21(20)39-26)27(41,23-14-37-15-40(23)2)17-5-11-22(38-13-17)28(31,32)33/h4-15,41H,3H2,1-2H3.
What are the key properties of [3-(4-chlorophenoxy)-2-ethoxy-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[3-(4-chlorophenoxy)-2-ethoxy-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 622.95 g/mol, XLogP of 7.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenoxy)-2-ethoxy-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 74223947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).