About 7-chloro-1-[3-(dimethylamino)propylimino]-10-hydroxy-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one
7-chloro-1-[3-(dimethylamino)propylimino]-10-hydroxy-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one (PubChem CID 547195) has the molecular formula C25H25ClF3N3O2
and a molecular weight of 491.94 g/mol. Its IUPAC name is 7-chloro-1-[3-(dimethylamino)propylimino]-10-hydroxy-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one.
Molecular Properties
| Compound Name | 7-chloro-1-[3-(dimethylamino)propylimino]-10-hydroxy-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one |
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| PubChem CID | 547195 |
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| Molecular Formula | C25H25ClF3N3O2 |
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| Molecular Weight | 491.94 g/mol |
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| Exact Mass | 491.16 |
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| IUPAC Name | 7-chloro-1-[3-(dimethylamino)propylimino]-10-hydroxy-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one |
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| SMILES | CN(C)CCC/N=C1\CC(c2ccccc2C(F)(F)F)Cc2c1c(=O)c1cc(Cl)ccc1n2O |
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| InChI | InChI=1S/C25H25ClF3N3O2/c1-31(2)11-5-10-30-20-12-15(17-6-3-4-7-19(17)25(27,28)29)13-22-23(20)24(33)18-14-16(26)8-9-21(18)32(22)34/h3-4,6-9,14-15,34H,5,10-13H2,1-2H3/b30-20+ |
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| InChIKey | UIJMMEMDLMIWJZ-TWKHWXDSSA-N |
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| XLogP | 5.38 |
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| TPSA | 57.83 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 491.94 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-chloro-1-[3-(dimethylamino)propylimino]-10-hydroxy-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one?
The IUPAC name of 7-chloro-1-[3-(dimethylamino)propylimino]-10-hydroxy-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one (CID 547195) is 7-chloro-1-[3-(dimethylamino)propylimino]-10-hydroxy-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one.
What is the SMILES notation for 7-chloro-1-[3-(dimethylamino)propylimino]-10-hydroxy-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one?
The canonical SMILES for 7-chloro-1-[3-(dimethylamino)propylimino]-10-hydroxy-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one is CN(C)CCC/N=C1\CC(c2ccccc2C(F)(F)F)Cc2c1c(=O)c1cc(Cl)ccc1n2O.
What is the InChIKey of 7-chloro-1-[3-(dimethylamino)propylimino]-10-hydroxy-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one?
The InChIKey is UIJMMEMDLMIWJZ-TWKHWXDSSA-N. The full InChI is InChI=1S/C25H25ClF3N3O2/c1-31(2)11-5-10-30-20-12-15(17-6-3-4-7-19(17)25(27,28)29)13-22-23(20)24(33)18-14-16(26)8-9-21(18)32(22)34/h3-4,6-9,14-15,34H,5,10-13H2,1-2H3/b30-20+.
What are the key properties of 7-chloro-1-[3-(dimethylamino)propylimino]-10-hydroxy-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one?
7-chloro-1-[3-(dimethylamino)propylimino]-10-hydroxy-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one has a molecular weight of 491.94 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[3-(dimethylamino)propylimino]-10-hydroxy-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one is sourced from PubChem (CID 547195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).