About 3-[3-[3-[2-(2-methoxyethoxy)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid
3-[3-[3-[2-(2-methoxyethoxy)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid (PubChem CID 69316160) has the molecular formula C25H28F3N3O6
and a molecular weight of 523.51 g/mol. Its IUPAC name is 3-[3-[3-[2-(2-methoxyethoxy)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid.
Molecular Properties
| Compound Name | 3-[3-[3-[2-(2-methoxyethoxy)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid |
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| PubChem CID | 69316160 |
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| Molecular Formula | C25H28F3N3O6 |
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| Molecular Weight | 523.51 g/mol |
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| Exact Mass | 523.19 |
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| IUPAC Name | 3-[3-[3-[2-(2-methoxyethoxy)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid |
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| SMILES | COCCOc1cc(Oc2ccc(C(F)(F)F)cn2)ccc1CCCOc1cc(CCC(=O)O)n(C)n1 |
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| InChI | InChI=1S/C25H28F3N3O6/c1-31-19(7-10-24(32)33)14-23(30-31)36-11-3-4-17-5-8-20(15-21(17)35-13-12-34-2)37-22-9-6-18(16-29-22)25(26,27)28/h5-6,8-9,14-16H,3-4,7,10-13H2,1-2H3,(H,32,33) |
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| InChIKey | SJOWOHXMVHHABP-UHFFFAOYSA-N |
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| XLogP | 4.68 |
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| TPSA | 104.93 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 523.51 |
| LogP ≤ 5 | 4.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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 3-[3-[3-[2-(2-methoxyethoxy)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-[3-[2-(2-methoxyethoxy)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid (CID 69316160) is 3-[3-[3-[2-(2-methoxyethoxy)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-[3-[2-(2-methoxyethoxy)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-[3-[2-(2-methoxyethoxy)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid is COCCOc1cc(Oc2ccc(C(F)(F)F)cn2)ccc1CCCOc1cc(CCC(=O)O)n(C)n1.
What is the InChIKey of 3-[3-[3-[2-(2-methoxyethoxy)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid?
The InChIKey is SJOWOHXMVHHABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O6/c1-31-19(7-10-24(32)33)14-23(30-31)36-11-3-4-17-5-8-20(15-21(17)35-13-12-34-2)37-22-9-6-18(16-29-22)25(26,27)28/h5-6,8-9,14-16H,3-4,7,10-13H2,1-2H3,(H,32,33).
What are the key properties of 3-[3-[3-[2-(2-methoxyethoxy)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid?
3-[3-[3-[2-(2-methoxyethoxy)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid has a molecular weight of 523.51 g/mol, XLogP of 4.68, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[2-(2-methoxyethoxy)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid is sourced from PubChem (CID 69316160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).