About 3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 135583232) has the molecular formula C28H21F3N4O3
and a molecular weight of 518.50 g/mol. Its IUPAC name is 3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.
Molecular Properties
| Compound Name | 3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one |
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| PubChem CID | 135583232 |
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| Molecular Formula | C28H21F3N4O3 |
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| Molecular Weight | 518.50 g/mol |
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| Exact Mass | 518.16 |
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| IUPAC Name | 3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one |
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| SMILES | COc1ccc2c(C)cc(N/N=C/c3c(O)n(-c4cccc(C(F)(F)F)c4)c(=O)c4ccccc34)nc2c1 |
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| InChI | InChI=1S/C28H21F3N4O3/c1-16-12-25(33-24-14-19(38-2)10-11-20(16)24)34-32-15-23-21-8-3-4-9-22(21)26(36)35(27(23)37)18-7-5-6-17(13-18)28(29,30)31/h3-15,37H,1-2H3,(H,33,34)/b32-15+ |
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| InChIKey | XBKZYUSXNHYFNV-VWJSQJICSA-N |
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| XLogP | 6.03 |
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| TPSA | 88.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.50 |
| LogP ≤ 5 | 6.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 135583232) is 3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is COc1ccc2c(C)cc(N/N=C/c3c(O)n(-c4cccc(C(F)(F)F)c4)c(=O)c4ccccc34)nc2c1.
What is the InChIKey of 3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The InChIKey is XBKZYUSXNHYFNV-VWJSQJICSA-N. The full InChI is InChI=1S/C28H21F3N4O3/c1-16-12-25(33-24-14-19(38-2)10-11-20(16)24)34-32-15-23-21-8-3-4-9-22(21)26(36)35(27(23)37)18-7-5-6-17(13-18)28(29,30)31/h3-15,37H,1-2H3,(H,33,34)/b32-15+.
What are the key properties of 3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 518.50 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 135583232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).