About benzyl 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoate
benzyl 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoate (PubChem CID 59152137) has the molecular formula C37H36F4N2O3
and a molecular weight of 632.70 g/mol. Its IUPAC name is benzyl 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoate.
Molecular Properties
| Compound Name | benzyl 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoate |
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| PubChem CID | 59152137 |
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| Molecular Formula | C37H36F4N2O3 |
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| Molecular Weight | 632.70 g/mol |
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| Exact Mass | 632.27 |
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| IUPAC Name | benzyl 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoate |
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| SMILES | Cc1cc(CCC(O)(CC(C)(C)c2cc(F)ccc2C)C(F)(F)F)c2cnn(-c3cccc(C(=O)OCc4ccccc4)c3)c2c1 |
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| InChI | InChI=1S/C37H36F4N2O3/c1-24-17-27(15-16-36(45,37(39,40)41)23-35(3,4)32-20-29(38)14-13-25(32)2)31-21-42-43(33(31)18-24)30-12-8-11-28(19-30)34(44)46-22-26-9-6-5-7-10-26/h5-14,17-21,45H,15-16,22-23H2,1-4H3 |
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| InChIKey | LWMACTGPKFRKRO-UHFFFAOYSA-N |
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| XLogP | 8.73 |
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| TPSA | 64.35 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 632.70 |
| LogP ≤ 5 | 8.73 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of benzyl 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoate?
The IUPAC name of benzyl 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoate (CID 59152137) is benzyl 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoate.
What is the SMILES notation for benzyl 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoate?
The canonical SMILES for benzyl 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoate is Cc1cc(CCC(O)(CC(C)(C)c2cc(F)ccc2C)C(F)(F)F)c2cnn(-c3cccc(C(=O)OCc4ccccc4)c3)c2c1.
What is the InChIKey of benzyl 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoate?
The InChIKey is LWMACTGPKFRKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F4N2O3/c1-24-17-27(15-16-36(45,37(39,40)41)23-35(3,4)32-20-29(38)14-13-25(32)2)31-21-42-43(33(31)18-24)30-12-8-11-28(19-30)34(44)46-22-26-9-6-5-7-10-26/h5-14,17-21,45H,15-16,22-23H2,1-4H3.
What are the key properties of benzyl 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoate?
benzyl 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoate has a molecular weight of 632.70 g/mol, XLogP of 8.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoate is sourced from PubChem (CID 59152137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).