[2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-methyl-1,3-oxazol-4-yl)methyl]-5-methylphenyl] methyl carbonate

C28H35NO5 — CID 134961101

IUPAC[2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-methyl-1,3-oxazol-4-yl)methyl]-5-methylphenyl] methyl carbonate
SMILESCOC(=O)Oc1cc(C)ccc1C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ncoc1C
InChIInChI=1S/C28H35NO5/c1-16-10-11-19(22(12-16)34-26(31)32-9)23(24-17(2)33-15-29-24)18-13-20(27(3,4)5)25(30)21(14-18)28(6,7)8/h10-15,23,30H,1-9H3
InChIKeyURGIBXCWKURZIK-UHFFFAOYSA-N
MW465.59 g/mol
LogP6.92
Rot. Bonds4

About [2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-methyl-1,3-oxazol-4-yl)methyl]-5-methylphenyl] methyl carbonate

[2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-methyl-1,3-oxazol-4-yl)methyl]-5-methylphenyl] methyl carbonate (PubChem CID 134961101) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is [2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-methyl-1,3-oxazol-4-yl)methyl]-5-methylphenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-methyl-1,3-oxazol-4-yl)methyl]-5-methylphenyl] methyl carbonate
PubChem CID134961101
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Name[2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-methyl-1,3-oxazol-4-yl)methyl]-5-methylphenyl] methyl carbonate
SMILESCOC(=O)Oc1cc(C)ccc1C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ncoc1C
InChIInChI=1S/C28H35NO5/c1-16-10-11-19(22(12-16)34-26(31)32-9)23(24-17(2)33-15-29-24)18-13-20(27(3,4)5)25(30)21(14-18)28(6,7)8/h10-15,23,30H,1-9H3
InChIKeyURGIBXCWKURZIK-UHFFFAOYSA-N
XLogP6.92
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-5-methylphenyl] methyl carbonate?
The IUPAC name of [2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-methyl-1,3-oxazol-4-yl)methyl]-5-methylphenyl] methyl carbonate (CID 134961101) is [2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-methyl-1,3-oxazol-4-yl)methyl]-5-methylphenyl] methyl carbonate.
What is the SMILES notation for [2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-methyl-1,3-oxazol-4-yl)methyl]-5-methylphenyl] methyl carbonate?
The canonical SMILES for [2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-methyl-1,3-oxazol-4-yl)methyl]-5-methylphenyl] methyl carbonate is COC(=O)Oc1cc(C)ccc1C(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]-5-methylphenyl] methyl carbonate?
The InChIKey is URGIBXCWKURZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO5/c1-16-10-11-19(22(12-16)34-26(31)32-9)23(24-17(2)33-15-29-24)18-13-20(27(3,4)5)25(30)21(14-18)28(6,7)8/h10-15,23,30H,1-9H3.
What are the key properties of [2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-methyl-1,3-oxazol-4-yl)methyl]-5-methylphenyl] methyl carbonate?
[2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-methyl-1,3-oxazol-4-yl)methyl]-5-methylphenyl] methyl carbonate has a molecular weight of 465.59 g/mol, XLogP of 6.92, 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]-5-methylphenyl] methyl carbonate is sourced from PubChem (CID 134961101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).