About 4-bromo-6-[5-cyano-7-(3-fluoro-4-hydroxyphenyl)naphthalen-2-yl]peroxy-2-(3-fluoro-4-hydroxyphenyl)quinoline-8-carbonitrile
4-bromo-6-[5-cyano-7-(3-fluoro-4-hydroxyphenyl)naphthalen-2-yl]peroxy-2-(3-fluoro-4-hydroxyphenyl)quinoline-8-carbonitrile (PubChem CID 149369800) has the molecular formula C33H16BrF2N3O4
and a molecular weight of 636.41 g/mol. Its IUPAC name is 4-bromo-6-[5-cyano-7-(3-fluoro-4-hydroxyphenyl)naphthalen-2-yl]peroxy-2-(3-fluoro-4-hydroxyphenyl)quinoline-8-carbonitrile.
Molecular Properties
| Compound Name | 4-bromo-6-[5-cyano-7-(3-fluoro-4-hydroxyphenyl)naphthalen-2-yl]peroxy-2-(3-fluoro-4-hydroxyphenyl)quinoline-8-carbonitrile |
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| PubChem CID | 149369800 |
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| Molecular Formula | C33H16BrF2N3O4 |
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| Molecular Weight | 636.41 g/mol |
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| Exact Mass | 635.03 |
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| IUPAC Name | 4-bromo-6-[5-cyano-7-(3-fluoro-4-hydroxyphenyl)naphthalen-2-yl]peroxy-2-(3-fluoro-4-hydroxyphenyl)quinoline-8-carbonitrile |
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| SMILES | N#Cc1cc(-c2ccc(O)c(F)c2)cc2cc(OOc3cc(C#N)c4nc(-c5ccc(O)c(F)c5)cc(Br)c4c3)ccc12 |
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| InChI | InChI=1S/C33H16BrF2N3O4/c34-27-14-30(18-2-6-32(41)29(36)12-18)39-33-22(16-38)10-24(13-26(27)33)43-42-23-3-4-25-20(9-23)7-19(8-21(25)15-37)17-1-5-31(40)28(35)11-17/h1-14,40-41H |
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| InChIKey | YJOQNUIGRJBCCC-UHFFFAOYSA-N |
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| XLogP | 8.29 |
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| TPSA | 119.39 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 | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 636.41 |
| LogP ≤ 5 | 8.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-bromo-6-[5-cyano-7-(3-fluoro-4-hydroxyphenyl)naphthalen-2-yl]peroxy-2-(3-fluoro-4-hydroxyphenyl)quinoline-8-carbonitrile?
The IUPAC name of 4-bromo-6-[5-cyano-7-(3-fluoro-4-hydroxyphenyl)naphthalen-2-yl]peroxy-2-(3-fluoro-4-hydroxyphenyl)quinoline-8-carbonitrile (CID 149369800) is 4-bromo-6-[5-cyano-7-(3-fluoro-4-hydroxyphenyl)naphthalen-2-yl]peroxy-2-(3-fluoro-4-hydroxyphenyl)quinoline-8-carbonitrile.
What is the SMILES notation for 4-bromo-6-[5-cyano-7-(3-fluoro-4-hydroxyphenyl)naphthalen-2-yl]peroxy-2-(3-fluoro-4-hydroxyphenyl)quinoline-8-carbonitrile?
The canonical SMILES for 4-bromo-6-[5-cyano-7-(3-fluoro-4-hydroxyphenyl)naphthalen-2-yl]peroxy-2-(3-fluoro-4-hydroxyphenyl)quinoline-8-carbonitrile is N#Cc1cc(-c2ccc(O)c(F)c2)cc2cc(OOc3cc(C#N)c4nc(-c5ccc(O)c(F)c5)cc(Br)c4c3)ccc12.
What is the InChIKey of 4-bromo-6-[5-cyano-7-(3-fluoro-4-hydroxyphenyl)naphthalen-2-yl]peroxy-2-(3-fluoro-4-hydroxyphenyl)quinoline-8-carbonitrile?
The InChIKey is YJOQNUIGRJBCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H16BrF2N3O4/c34-27-14-30(18-2-6-32(41)29(36)12-18)39-33-22(16-38)10-24(13-26(27)33)43-42-23-3-4-25-20(9-23)7-19(8-21(25)15-37)17-1-5-31(40)28(35)11-17/h1-14,40-41H.
What are the key properties of 4-bromo-6-[5-cyano-7-(3-fluoro-4-hydroxyphenyl)naphthalen-2-yl]peroxy-2-(3-fluoro-4-hydroxyphenyl)quinoline-8-carbonitrile?
4-bromo-6-[5-cyano-7-(3-fluoro-4-hydroxyphenyl)naphthalen-2-yl]peroxy-2-(3-fluoro-4-hydroxyphenyl)quinoline-8-carbonitrile has a molecular weight of 636.41 g/mol, XLogP of 8.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-[5-cyano-7-(3-fluoro-4-hydroxyphenyl)naphthalen-2-yl]peroxy-2-(3-fluoro-4-hydroxyphenyl)quinoline-8-carbonitrile is sourced from PubChem (CID 149369800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).