About 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid
2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 10327652) has the molecular formula C36H32F6O6S2
and a molecular weight of 738.77 g/mol. Its IUPAC name is 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid.
Molecular Properties
| Compound Name | 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid |
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| PubChem CID | 10327652 |
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| Molecular Formula | C36H32F6O6S2 |
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| Molecular Weight | 738.77 g/mol |
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| Exact Mass | 738.15 |
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| IUPAC Name | 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid |
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| SMILES | O=C(O)COc1ccc(SCCCc2ccc(-c3ccc(CCCSc4ccc(OCC(=O)O)c(C(F)(F)F)c4)cc3)cc2)cc1C(F)(F)F |
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| InChI | InChI=1S/C36H32F6O6S2/c37-35(38,39)29-19-27(13-15-31(29)47-21-33(43)44)49-17-1-3-23-5-9-25(10-6-23)26-11-7-24(8-12-26)4-2-18-50-28-14-16-32(48-22-34(45)46)30(20-28)36(40,41)42/h5-16,19-20H,1-4,17-18,21-22H2,(H,43,44)(H,45,46) |
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| InChIKey | GEIOQDPSJNZJIZ-UHFFFAOYSA-N |
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| XLogP | 9.77 |
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| TPSA | 93.06 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 738.77 |
| LogP ≤ 5 | 9.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[3-[4-[4-[3-[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid (CID 10327652) is 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid is O=C(O)COc1ccc(SCCCc2ccc(-c3ccc(CCCSc4ccc(OCC(=O)O)c(C(F)(F)F)c4)cc3)cc2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is GEIOQDPSJNZJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F6O6S2/c37-35(38,39)29-19-27(13-15-31(29)47-21-33(43)44)49-17-1-3-23-5-9-25(10-6-23)26-11-7-24(8-12-26)4-2-18-50-28-14-16-32(48-22-34(45)46)30(20-28)36(40,41)42/h5-16,19-20H,1-4,17-18,21-22H2,(H,43,44)(H,45,46).
What are the key properties of 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid?
2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 738.77 g/mol, XLogP of 9.77, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]sulfanylpropyl]phenyl]phenyl]propylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 10327652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).