About 2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid
2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid (PubChem CID 67117065) has the molecular formula C26H26F3NO4S
and a molecular weight of 505.56 g/mol. Its IUPAC name is 2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid.
Molecular Properties
| Compound Name | 2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid |
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| PubChem CID | 67117065 |
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| Molecular Formula | C26H26F3NO4S |
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| Molecular Weight | 505.56 g/mol |
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| Exact Mass | 505.15 |
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| IUPAC Name | 2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid |
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| SMILES | CCC(Oc1cc2onc(CCc3sc4cc(C(F)(F)F)ccc4c3C(C)C)c2cc1C)C(=O)O |
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| InChI | InChI=1S/C26H26F3NO4S/c1-5-19(25(31)32)33-20-12-21-17(10-14(20)4)18(30-34-21)8-9-22-24(13(2)3)16-7-6-15(26(27,28)29)11-23(16)35-22/h6-7,10-13,19H,5,8-9H2,1-4H3,(H,31,32) |
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| InChIKey | ZQQBFVXZNDDXDY-UHFFFAOYSA-N |
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| XLogP | 7.52 |
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| TPSA | 72.56 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 505.56 |
| LogP ≤ 5 | 7.52 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid?
The IUPAC name of 2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid (CID 67117065) is 2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid.
What is the SMILES notation for 2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid?
The canonical SMILES for 2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid is CCC(Oc1cc2onc(CCc3sc4cc(C(F)(F)F)ccc4c3C(C)C)c2cc1C)C(=O)O.
What is the InChIKey of 2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid?
The InChIKey is ZQQBFVXZNDDXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO4S/c1-5-19(25(31)32)33-20-12-21-17(10-14(20)4)18(30-34-21)8-9-22-24(13(2)3)16-7-6-15(26(27,28)29)11-23(16)35-22/h6-7,10-13,19H,5,8-9H2,1-4H3,(H,31,32).
What are the key properties of 2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid?
2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid has a molecular weight of 505.56 g/mol, XLogP of 7.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid is sourced from PubChem (CID 67117065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).