About 9-bromo-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
9-bromo-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59240755) has the molecular formula C26H14BrF4NO4S
and a molecular weight of 592.36 g/mol. Its IUPAC name is 9-bromo-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione.
Molecular Properties
| Compound Name | 9-bromo-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione |
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| PubChem CID | 59240755 |
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| Molecular Formula | C26H14BrF4NO4S |
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| Molecular Weight | 592.36 g/mol |
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| Exact Mass | 590.98 |
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| IUPAC Name | 9-bromo-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione |
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| SMILES | O=c1oc2c(c(O)c1Sc1ccccc1C(F)(F)F)c(=O)n(Cc1cccc(F)c1)c1ccc(Br)cc21 |
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| InChI | InChI=1S/C26H14BrF4NO4S/c27-14-8-9-18-16(11-14)22-20(24(34)32(18)12-13-4-3-5-15(28)10-13)21(33)23(25(35)36-22)37-19-7-2-1-6-17(19)26(29,30)31/h1-11,33H,12H2 |
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| InChIKey | IGTGHXQMDSLAKZ-UHFFFAOYSA-N |
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| XLogP | 6.93 |
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| TPSA | 72.44 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 592.36 |
| LogP ≤ 5 | 6.93 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 9-bromo-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 9-bromo-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione (CID 59240755) is 9-bromo-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 9-bromo-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 9-bromo-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione is O=c1oc2c(c(O)c1Sc1ccccc1C(F)(F)F)c(=O)n(Cc1cccc(F)c1)c1ccc(Br)cc21.
What is the InChIKey of 9-bromo-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is IGTGHXQMDSLAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14BrF4NO4S/c27-14-8-9-18-16(11-14)22-20(24(34)32(18)12-13-4-3-5-15(28)10-13)21(33)23(25(35)36-22)37-19-7-2-1-6-17(19)26(29,30)31/h1-11,33H,12H2.
What are the key properties of 9-bromo-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione?
9-bromo-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 592.36 g/mol, XLogP of 6.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6-[(3-fluorophenyl)methyl]-4-hydroxy-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59240755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).