About 8-phenylmethoxy-7-prop-2-enylquinoline;8-prop-2-enoxyquinoline;7-prop-2-enylquinolin-8-ol;quinolin-8-ol
8-phenylmethoxy-7-prop-2-enylquinoline;8-prop-2-enoxyquinoline;7-prop-2-enylquinolin-8-ol;quinolin-8-ol (PubChem CID 68977609) has the molecular formula C52H46N4O4
and a molecular weight of 790.96 g/mol. Its IUPAC name is 8-phenylmethoxy-7-prop-2-enylquinoline;8-prop-2-enoxyquinoline;7-prop-2-enylquinolin-8-ol;quinolin-8-ol.
Molecular Properties
| Compound Name | 8-phenylmethoxy-7-prop-2-enylquinoline;8-prop-2-enoxyquinoline;7-prop-2-enylquinolin-8-ol;quinolin-8-ol |
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| PubChem CID | 68977609 |
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| Molecular Formula | C52H46N4O4 |
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| Molecular Weight | 790.96 g/mol |
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| Exact Mass | 790.35 |
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| IUPAC Name | 8-phenylmethoxy-7-prop-2-enylquinoline;8-prop-2-enoxyquinoline;7-prop-2-enylquinolin-8-ol;quinolin-8-ol |
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| SMILES | C=CCOc1cccc2cccnc12.C=CCc1ccc2cccnc2c1O.C=CCc1ccc2cccnc2c1OCc1ccccc1.Oc1cccc2cccnc12 |
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| InChI | InChI=1S/C19H17NO.2C12H11NO.C9H7NO/c1-2-7-17-12-11-16-10-6-13-20-18(16)19(17)21-14-15-8-4-3-5-9-15;1-2-9-14-11-7-3-5-10-6-4-8-13-12(10)11;1-2-4-10-7-6-9-5-3-8-13-11(9)12(10)14;11-8-5-1-3-7-4-2-6-10-9(7)8/h2-6,8-13H,1,7,14H2;2-8H,1,9H2;2-3,5-8,14H,1,4H2;1-6,11H |
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| InChIKey | TWHVETPTCBEKEM-UHFFFAOYSA-N |
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| XLogP | 11.95 |
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| TPSA | 110.48 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 60 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 790.96 |
| LogP ≤ 5 | 11.95 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 8-phenylmethoxy-7-prop-2-enylquinoline;8-prop-2-enoxyquinoline;7-prop-2-enylquinolin-8-ol;quinolin-8-ol?
The IUPAC name of 8-phenylmethoxy-7-prop-2-enylquinoline;8-prop-2-enoxyquinoline;7-prop-2-enylquinolin-8-ol;quinolin-8-ol (CID 68977609) is 8-phenylmethoxy-7-prop-2-enylquinoline;8-prop-2-enoxyquinoline;7-prop-2-enylquinolin-8-ol;quinolin-8-ol.
What is the SMILES notation for 8-phenylmethoxy-7-prop-2-enylquinoline;8-prop-2-enoxyquinoline;7-prop-2-enylquinolin-8-ol;quinolin-8-ol?
The canonical SMILES for 8-phenylmethoxy-7-prop-2-enylquinoline;8-prop-2-enoxyquinoline;7-prop-2-enylquinolin-8-ol;quinolin-8-ol is C=CCOc1cccc2cccnc12.C=CCc1ccc2cccnc2c1O.C=CCc1ccc2cccnc2c1OCc1ccccc1.Oc1cccc2cccnc12.
What is the InChIKey of 8-phenylmethoxy-7-prop-2-enylquinoline;8-prop-2-enoxyquinoline;7-prop-2-enylquinolin-8-ol;quinolin-8-ol?
The InChIKey is TWHVETPTCBEKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO.2C12H11NO.C9H7NO/c1-2-7-17-12-11-16-10-6-13-20-18(16)19(17)21-14-15-8-4-3-5-9-15;1-2-9-14-11-7-3-5-10-6-4-8-13-12(10)11;1-2-4-10-7-6-9-5-3-8-13-11(9)12(10)14;11-8-5-1-3-7-4-2-6-10-9(7)8/h2-6,8-13H,1,7,14H2;2-8H,1,9H2;2-3,5-8,14H,1,4H2;1-6,11H.
What are the key properties of 8-phenylmethoxy-7-prop-2-enylquinoline;8-prop-2-enoxyquinoline;7-prop-2-enylquinolin-8-ol;quinolin-8-ol?
8-phenylmethoxy-7-prop-2-enylquinoline;8-prop-2-enoxyquinoline;7-prop-2-enylquinolin-8-ol;quinolin-8-ol has a molecular weight of 790.96 g/mol, XLogP of 11.95, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenylmethoxy-7-prop-2-enylquinoline;8-prop-2-enoxyquinoline;7-prop-2-enylquinolin-8-ol;quinolin-8-ol is sourced from PubChem (CID 68977609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).