About 3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid
3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid (PubChem CID 135796830) has the molecular formula C31H23F3N2O4
and a molecular weight of 544.53 g/mol. Its IUPAC name is 3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid.
Molecular Properties
| Compound Name | 3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid |
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| PubChem CID | 135796830 |
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| Molecular Formula | C31H23F3N2O4 |
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| Molecular Weight | 544.53 g/mol |
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| Exact Mass | 544.16 |
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| IUPAC Name | 3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid |
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| SMILES | Cc1cc(C)cc(-c2cccc(/N=C/c3c(O)n(-c4cccc(C(=O)O)c4)c4cc(C(F)(F)F)ccc34)c2O)c1 |
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| InChI | InChI=1S/C31H23F3N2O4/c1-17-11-18(2)13-20(12-17)23-7-4-8-26(28(23)37)35-16-25-24-10-9-21(31(32,33)34)15-27(24)36(29(25)38)22-6-3-5-19(14-22)30(39)40/h3-16,37-38H,1-2H3,(H,39,40)/b35-16+ |
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| InChIKey | PQDLVXPUHAGTDN-QNVXDBMFSA-N |
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| XLogP | 7.79 |
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| TPSA | 95.05 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.53 |
| LogP ≤ 5 | 7.79 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid?
The IUPAC name of 3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid (CID 135796830) is 3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid is Cc1cc(C)cc(-c2cccc(/N=C/c3c(O)n(-c4cccc(C(=O)O)c4)c4cc(C(F)(F)F)ccc34)c2O)c1.
What is the InChIKey of 3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid?
The InChIKey is PQDLVXPUHAGTDN-QNVXDBMFSA-N. The full InChI is InChI=1S/C31H23F3N2O4/c1-17-11-18(2)13-20(12-17)23-7-4-8-26(28(23)37)35-16-25-24-10-9-21(31(32,33)34)15-27(24)36(29(25)38)22-6-3-5-19(14-22)30(39)40/h3-16,37-38H,1-2H3,(H,39,40)/b35-16+.
What are the key properties of 3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid?
3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid has a molecular weight of 544.53 g/mol, XLogP of 7.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid is sourced from PubChem (CID 135796830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).