About [2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-methyl-1,3-oxazol-4-yl)methyl]phenyl] methyl carbonate
[2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-methyl-1,3-oxazol-4-yl)methyl]phenyl] methyl carbonate (PubChem CID 134961104) has the molecular formula C27H33NO5
and a molecular weight of 451.56 g/mol. Its IUPAC name is [2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-methyl-1,3-oxazol-4-yl)methyl]phenyl] methyl carbonate.
Molecular Properties
| Compound Name | [2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-methyl-1,3-oxazol-4-yl)methyl]phenyl] methyl carbonate |
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| PubChem CID | 134961104 |
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| Molecular Formula | C27H33NO5 |
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| Molecular Weight | 451.56 g/mol |
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| Exact Mass | 451.24 |
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| IUPAC Name | [2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-methyl-1,3-oxazol-4-yl)methyl]phenyl] methyl carbonate |
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| SMILES | COC(=O)Oc1ccccc1C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ncoc1C |
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| InChI | InChI=1S/C27H33NO5/c1-16-23(28-15-32-16)22(18-11-9-10-12-21(18)33-25(30)31-8)17-13-19(26(2,3)4)24(29)20(14-17)27(5,6)7/h9-15,22,29H,1-8H3 |
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| InChIKey | RYCMYZDCNXJPHX-UHFFFAOYSA-N |
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| XLogP | 6.61 |
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| TPSA | 81.79 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 451.56 |
| LogP ≤ 5 | 6.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-methyl-1,3-oxazol-4-yl)methyl]phenyl] methyl carbonate?
The IUPAC name of [2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-methyl-1,3-oxazol-4-yl)methyl]phenyl] methyl carbonate (CID 134961104) is [2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-methyl-1,3-oxazol-4-yl)methyl]phenyl] methyl carbonate.
What is the SMILES notation for [2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-methyl-1,3-oxazol-4-yl)methyl]phenyl] methyl carbonate?
The canonical SMILES for [2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-methyl-1,3-oxazol-4-yl)methyl]phenyl] methyl carbonate is COC(=O)Oc1ccccc1C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ncoc1C.
What is the InChIKey of [2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-methyl-1,3-oxazol-4-yl)methyl]phenyl] methyl carbonate?
The InChIKey is RYCMYZDCNXJPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5/c1-16-23(28-15-32-16)22(18-11-9-10-12-21(18)33-25(30)31-8)17-13-19(26(2,3)4)24(29)20(14-17)27(5,6)7/h9-15,22,29H,1-8H3.
What are the key properties of [2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-methyl-1,3-oxazol-4-yl)methyl]phenyl] methyl carbonate?
[2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-methyl-1,3-oxazol-4-yl)methyl]phenyl] methyl carbonate has a molecular weight of 451.56 g/mol, XLogP of 6.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-methyl-1,3-oxazol-4-yl)methyl]phenyl] methyl carbonate is sourced from PubChem (CID 134961104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).