About 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethyl sulfite
2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethyl sulfite (PubChem CID 90123606) has the molecular formula C36H34ClN2O5S-
and a molecular weight of 642.20 g/mol. Its IUPAC name is 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethyl sulfite.
Molecular Properties
| Compound Name | 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethyl sulfite |
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| PubChem CID | 90123606 |
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| Molecular Formula | C36H34ClN2O5S- |
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| Molecular Weight | 642.20 g/mol |
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| Exact Mass | 641.19 |
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| IUPAC Name | 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethyl sulfite |
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| SMILES | CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCOS(=O)[O-])cc2)c2cc(-c3cccc(-c4ccc(Cl)cc4)c3)on2)cc1 |
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| InChI | InChI=1S/C36H35ClN2O5S/c1-36(2,3)30-15-11-26(12-16-30)32(21-24-7-9-27(10-8-24)35(40)38-19-20-43-45(41)42)33-23-34(44-39-33)29-6-4-5-28(22-29)25-13-17-31(37)18-14-25/h4-18,22-23,32H,19-21H2,1-3H3,(H,38,40)(H,41,42)/p-1 |
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| InChIKey | LXHLZAFTUBREHV-UHFFFAOYSA-M |
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| XLogP | 7.87 |
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| TPSA | 104.49 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 642.20 |
| LogP ≤ 5 | 7.87 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethyl sulfite?
The IUPAC name of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethyl sulfite (CID 90123606) is 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethyl sulfite.
What is the SMILES notation for 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethyl sulfite?
The canonical SMILES for 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethyl sulfite is CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCOS(=O)[O-])cc2)c2cc(-c3cccc(-c4ccc(Cl)cc4)c3)on2)cc1.
What is the InChIKey of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethyl sulfite?
The InChIKey is LXHLZAFTUBREHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H35ClN2O5S/c1-36(2,3)30-15-11-26(12-16-30)32(21-24-7-9-27(10-8-24)35(40)38-19-20-43-45(41)42)33-23-34(44-39-33)29-6-4-5-28(22-29)25-13-17-31(37)18-14-25/h4-18,22-23,32H,19-21H2,1-3H3,(H,38,40)(H,41,42)/p-1.
What are the key properties of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethyl sulfite?
2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethyl sulfite has a molecular weight of 642.20 g/mol, XLogP of 7.87, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethyl sulfite is sourced from PubChem (CID 90123606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).