About [3-(quinolin-2-ylmethoxy)phenyl]methanol;2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde
[3-(quinolin-2-ylmethoxy)phenyl]methanol;2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde (PubChem CID 158203837) has the molecular formula C42H33F3N2O5
and a molecular weight of 702.73 g/mol. Its IUPAC name is [3-(quinolin-2-ylmethoxy)phenyl]methanol;2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde.
Molecular Properties
| Compound Name | [3-(quinolin-2-ylmethoxy)phenyl]methanol;2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde |
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| PubChem CID | 158203837 |
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| Molecular Formula | C42H33F3N2O5 |
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| Molecular Weight | 702.73 g/mol |
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| Exact Mass | 702.23 |
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| IUPAC Name | [3-(quinolin-2-ylmethoxy)phenyl]methanol;2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde |
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| SMILES | O=Cc1c(OCc2cccc(OCc3ccc4ccccc4n3)c2)cccc1C(F)(F)F.OCc1cccc(OCc2ccc3ccccc3n2)c1 |
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| InChI | InChI=1S/C25H18F3NO3.C17H15NO2/c26-25(27,28)22-8-4-10-24(21(22)14-30)32-15-17-5-3-7-20(13-17)31-16-19-12-11-18-6-1-2-9-23(18)29-19;19-11-13-4-3-6-16(10-13)20-12-15-9-8-14-5-1-2-7-17(14)18-15/h1-14H,15-16H2;1-10,19H,11-12H2 |
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| InChIKey | GBGHYQRMKHOXSD-UHFFFAOYSA-N |
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| XLogP | 9.53 |
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| TPSA | 90.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 702.73 |
| LogP ≤ 5 | 9.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-(quinolin-2-ylmethoxy)phenyl]methanol;2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde?
The IUPAC name of [3-(quinolin-2-ylmethoxy)phenyl]methanol;2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde (CID 158203837) is [3-(quinolin-2-ylmethoxy)phenyl]methanol;2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for [3-(quinolin-2-ylmethoxy)phenyl]methanol;2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde?
The canonical SMILES for [3-(quinolin-2-ylmethoxy)phenyl]methanol;2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde is O=Cc1c(OCc2cccc(OCc3ccc4ccccc4n3)c2)cccc1C(F)(F)F.OCc1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of [3-(quinolin-2-ylmethoxy)phenyl]methanol;2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde?
The InChIKey is GBGHYQRMKHOXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO3.C17H15NO2/c26-25(27,28)22-8-4-10-24(21(22)14-30)32-15-17-5-3-7-20(13-17)31-16-19-12-11-18-6-1-2-9-23(18)29-19;19-11-13-4-3-6-16(10-13)20-12-15-9-8-14-5-1-2-7-17(14)18-15/h1-14H,15-16H2;1-10,19H,11-12H2.
What are the key properties of [3-(quinolin-2-ylmethoxy)phenyl]methanol;2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde?
[3-(quinolin-2-ylmethoxy)phenyl]methanol;2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde has a molecular weight of 702.73 g/mol, XLogP of 9.53, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(quinolin-2-ylmethoxy)phenyl]methanol;2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 158203837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).