About 3-[3-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]phenyl]-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole
3-[3-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]phenyl]-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole (PubChem CID 87239321) has the molecular formula C29H19Cl2F5N2O
and a molecular weight of 577.38 g/mol. Its IUPAC name is 3-[3-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]phenyl]-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole.
Molecular Properties
| Compound Name | 3-[3-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]phenyl]-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole |
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| PubChem CID | 87239321 |
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| Molecular Formula | C29H19Cl2F5N2O |
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| Molecular Weight | 577.38 g/mol |
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| Exact Mass | 576.08 |
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| IUPAC Name | 3-[3-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]phenyl]-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole |
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| SMILES | Cc1ccc(F)c(COc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccc(Cl)cc3F)c2)c1Cl |
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| InChI | InChI=1S/C29H19Cl2F5N2O/c1-16-8-11-24(32)22(26(16)31)15-39-20-5-2-4-17(12-20)28-21-6-3-7-23(29(34,35)36)27(21)37-38(28)14-18-9-10-19(30)13-25(18)33/h2-13H,14-15H2,1H3 |
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| InChIKey | OVQNCMVUNGPNBU-UHFFFAOYSA-N |
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| XLogP | 9.24 |
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| TPSA | 27.05 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 577.38 |
| LogP ≤ 5 | 9.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]phenyl]-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole?
The IUPAC name of 3-[3-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]phenyl]-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole (CID 87239321) is 3-[3-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]phenyl]-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole.
What is the SMILES notation for 3-[3-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]phenyl]-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole?
The canonical SMILES for 3-[3-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]phenyl]-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole is Cc1ccc(F)c(COc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccc(Cl)cc3F)c2)c1Cl.
What is the InChIKey of 3-[3-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]phenyl]-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole?
The InChIKey is OVQNCMVUNGPNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19Cl2F5N2O/c1-16-8-11-24(32)22(26(16)31)15-39-20-5-2-4-17(12-20)28-21-6-3-7-23(29(34,35)36)27(21)37-38(28)14-18-9-10-19(30)13-25(18)33/h2-13H,14-15H2,1H3.
What are the key properties of 3-[3-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]phenyl]-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole?
3-[3-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]phenyl]-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole has a molecular weight of 577.38 g/mol, XLogP of 9.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]phenyl]-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole is sourced from PubChem (CID 87239321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).