About [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol (PubChem CID 74221267) has the molecular formula C29H22Cl2F3N3O2
and a molecular weight of 572.41 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol.
Molecular Properties
| Compound Name | [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol |
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| PubChem CID | 74221267 |
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| Molecular Formula | C29H22Cl2F3N3O2 |
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| Molecular Weight | 572.41 g/mol |
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| Exact Mass | 571.10 |
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| IUPAC Name | [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol |
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| SMILES | COc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1 |
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| InChI | InChI=1S/C29H22Cl2F3N3O2/c1-37-16-35-15-25(37)28(38,18-7-10-21(30)11-8-18)20-9-12-24-22(14-20)26(31)23(27(36-24)39-2)13-17-3-5-19(6-4-17)29(32,33)34/h3-12,14-16,38H,13H2,1-2H3 |
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| InChIKey | KCRUKFRIJDAXFC-UHFFFAOYSA-N |
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| XLogP | 7.18 |
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| TPSA | 60.17 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 572.41 |
| LogP ≤ 5 | 7.18 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol (CID 74221267) is [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol is COc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The InChIKey is KCRUKFRIJDAXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2F3N3O2/c1-37-16-35-15-25(37)28(38,18-7-10-21(30)11-8-18)20-9-12-24-22(14-20)26(31)23(27(36-24)39-2)13-17-3-5-19(6-4-17)29(32,33)34/h3-12,14-16,38H,13H2,1-2H3.
What are the key properties of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol has a molecular weight of 572.41 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 74221267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).