About 2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-[4-(trifluoromethoxy)phenyl]anilino]propyl]benzoyl]amino]ethanesulfonic acid
2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-[4-(trifluoromethoxy)phenyl]anilino]propyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88866827) has the molecular formula C35H35F3N2O6S
and a molecular weight of 668.73 g/mol. Its IUPAC name is 2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-[4-(trifluoromethoxy)phenyl]anilino]propyl]benzoyl]amino]ethanesulfonic acid.
Molecular Properties
| Compound Name | 2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-[4-(trifluoromethoxy)phenyl]anilino]propyl]benzoyl]amino]ethanesulfonic acid |
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| PubChem CID | 88866827 |
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| Molecular Formula | C35H35F3N2O6S |
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| Molecular Weight | 668.73 g/mol |
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| Exact Mass | 668.22 |
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| IUPAC Name | 2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-[4-(trifluoromethoxy)phenyl]anilino]propyl]benzoyl]amino]ethanesulfonic acid |
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| SMILES | CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)C(=O)Nc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)cc1 |
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| InChI | InChI=1S/C35H35F3N2O6S/c1-34(2,3)28-14-8-26(9-15-28)31(22-23-4-6-27(7-5-23)32(41)39-20-21-47(43,44)45)33(42)40-29-16-10-24(11-17-29)25-12-18-30(19-13-25)46-35(36,37)38/h4-19,31H,20-22H2,1-3H3,(H,39,41)(H,40,42)(H,43,44,45) |
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| InChIKey | VHVUSSUVJHIAHY-UHFFFAOYSA-N |
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| XLogP | 7.13 |
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| TPSA | 121.80 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 668.73 |
| LogP ≤ 5 | 7.13 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-[4-(trifluoromethoxy)phenyl]anilino]propyl]benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-[4-(trifluoromethoxy)phenyl]anilino]propyl]benzoyl]amino]ethanesulfonic acid (CID 88866827) is 2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-[4-(trifluoromethoxy)phenyl]anilino]propyl]benzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-[4-(trifluoromethoxy)phenyl]anilino]propyl]benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-[4-(trifluoromethoxy)phenyl]anilino]propyl]benzoyl]amino]ethanesulfonic acid is CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)C(=O)Nc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-[4-(trifluoromethoxy)phenyl]anilino]propyl]benzoyl]amino]ethanesulfonic acid?
The InChIKey is VHVUSSUVJHIAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N2O6S/c1-34(2,3)28-14-8-26(9-15-28)31(22-23-4-6-27(7-5-23)32(41)39-20-21-47(43,44)45)33(42)40-29-16-10-24(11-17-29)25-12-18-30(19-13-25)46-35(36,37)38/h4-19,31H,20-22H2,1-3H3,(H,39,41)(H,40,42)(H,43,44,45).
What are the key properties of 2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-[4-(trifluoromethoxy)phenyl]anilino]propyl]benzoyl]amino]ethanesulfonic acid?
2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-[4-(trifluoromethoxy)phenyl]anilino]propyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 668.73 g/mol, XLogP of 7.13, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-[4-(trifluoromethoxy)phenyl]anilino]propyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88866827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).