About 2-[4-[[4-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
2-[4-[[4-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (PubChem CID 44626801) has the molecular formula C30H28F3NO6S
and a molecular weight of 587.62 g/mol. Its IUPAC name is 2-[4-[[4-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.
Molecular Properties
| Compound Name | 2-[4-[[4-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid |
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| PubChem CID | 44626801 |
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| Molecular Formula | C30H28F3NO6S |
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| Molecular Weight | 587.62 g/mol |
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| Exact Mass | 587.16 |
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| IUPAC Name | 2-[4-[[4-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid |
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| SMILES | CCCCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cc1 |
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| InChI | InChI=1S/C30H28F3NO6S/c1-3-4-15-37-22-9-5-20(6-10-22)28-29(21-7-11-23(12-8-21)40-30(31,32)33)41-26(34-28)17-38-24-13-14-25(19(2)16-24)39-18-27(35)36/h5-14,16H,3-4,15,17-18H2,1-2H3,(H,35,36) |
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| InChIKey | YWIDYLVJAJCXGL-UHFFFAOYSA-N |
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| XLogP | 7.91 |
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| TPSA | 87.11 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 587.62 |
| LogP ≤ 5 | 7.91 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[4-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (CID 44626801) is 2-[4-[[4-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is CCCCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[4-[[4-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The InChIKey is YWIDYLVJAJCXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3NO6S/c1-3-4-15-37-22-9-5-20(6-10-22)28-29(21-7-11-23(12-8-21)40-30(31,32)33)41-26(34-28)17-38-24-13-14-25(19(2)16-24)39-18-27(35)36/h5-14,16H,3-4,15,17-18H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[[4-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
2-[4-[[4-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid has a molecular weight of 587.62 g/mol, XLogP of 7.91, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 44626801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).