About 2-[2-methyl-4-[[4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
2-[2-methyl-4-[[4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid (PubChem CID 11649750) has the molecular formula C29H26F3NO5S
and a molecular weight of 557.59 g/mol. Its IUPAC name is 2-[2-methyl-4-[[4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid.
Molecular Properties
| Compound Name | 2-[2-methyl-4-[[4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid |
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| PubChem CID | 11649750 |
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| Molecular Formula | C29H26F3NO5S |
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| Molecular Weight | 557.59 g/mol |
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| Exact Mass | 557.15 |
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| IUPAC Name | 2-[2-methyl-4-[[4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid |
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| SMILES | Cc1cc(OCc2nc(-c3ccc(OC(C)C)cc3)c(-c3ccc(C(F)(F)F)cc3)s2)ccc1OCC(=O)O |
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| InChI | InChI=1S/C29H26F3NO5S/c1-17(2)38-22-10-6-19(7-11-22)27-28(20-4-8-21(9-5-20)29(30,31)32)39-25(33-27)15-36-23-12-13-24(18(3)14-23)37-16-26(34)35/h4-14,17H,15-16H2,1-3H3,(H,34,35) |
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| InChIKey | ZCUKWEROAITMTR-UHFFFAOYSA-N |
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| XLogP | 7.63 |
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| TPSA | 77.88 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 557.59 |
| LogP ≤ 5 | 7.63 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-methyl-4-[[4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid (CID 11649750) is 2-[2-methyl-4-[[4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid is Cc1cc(OCc2nc(-c3ccc(OC(C)C)cc3)c(-c3ccc(C(F)(F)F)cc3)s2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
The InChIKey is ZCUKWEROAITMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO5S/c1-17(2)38-22-10-6-19(7-11-22)27-28(20-4-8-21(9-5-20)29(30,31)32)39-25(33-27)15-36-23-12-13-24(18(3)14-23)37-16-26(34)35/h4-14,17H,15-16H2,1-3H3,(H,34,35).
What are the key properties of 2-[2-methyl-4-[[4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
2-[2-methyl-4-[[4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid has a molecular weight of 557.59 g/mol, XLogP of 7.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 11649750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).