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

C29H37NO5 — CID 134961106

IUPAC[2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-propan-2-yl-1,3-oxazol-4-yl)methyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccccc1C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ncoc1C(C)C
InChIInChI=1S/C29H37NO5/c1-17(2)26-24(30-16-34-26)23(19-12-10-11-13-22(19)35-27(32)33-9)18-14-20(28(3,4)5)25(31)21(15-18)29(6,7)8/h10-17,23,31H,1-9H3
InChIKeyRXDGTCFREBBQQH-UHFFFAOYSA-N
MW479.62 g/mol
LogP7.42
Rot. Bonds5

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

[2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-propan-2-yl-1,3-oxazol-4-yl)methyl]phenyl] methyl carbonate (PubChem CID 134961106) has the molecular formula C29H37NO5 and a molecular weight of 479.62 g/mol. Its IUPAC name is [2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-propan-2-yl-1,3-oxazol-4-yl)methyl]phenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-propan-2-yl-1,3-oxazol-4-yl)methyl]phenyl] methyl carbonate
PubChem CID134961106
Molecular FormulaC29H37NO5
Molecular Weight479.62 g/mol
Exact Mass479.27
IUPAC Name[2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-propan-2-yl-1,3-oxazol-4-yl)methyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccccc1C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ncoc1C(C)C
InChIInChI=1S/C29H37NO5/c1-17(2)26-24(30-16-34-26)23(19-12-10-11-13-22(19)35-27(32)33-9)18-14-20(28(3,4)5)25(31)21(15-18)29(6,7)8/h10-17,23,31H,1-9H3
InChIKeyRXDGTCFREBBQQH-UHFFFAOYSA-N
XLogP7.42
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 57.42
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-propan-2-yl-1,3-oxazol-4-yl)methyl]phenyl] methyl carbonate?
The IUPAC name of [2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-propan-2-yl-1,3-oxazol-4-yl)methyl]phenyl] methyl carbonate (CID 134961106) is [2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-propan-2-yl-1,3-oxazol-4-yl)methyl]phenyl] methyl carbonate.
What is the SMILES notation for [2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-propan-2-yl-1,3-oxazol-4-yl)methyl]phenyl] methyl carbonate?
The canonical SMILES for [2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-propan-2-yl-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(C)C.
What is the InChIKey of [2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-propan-2-yl-1,3-oxazol-4-yl)methyl]phenyl] methyl carbonate?
The InChIKey is RXDGTCFREBBQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO5/c1-17(2)26-24(30-16-34-26)23(19-12-10-11-13-22(19)35-27(32)33-9)18-14-20(28(3,4)5)25(31)21(15-18)29(6,7)8/h10-17,23,31H,1-9H3.
What are the key properties of [2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-propan-2-yl-1,3-oxazol-4-yl)methyl]phenyl] methyl carbonate?
[2-[(3,5-ditert-butyl-4-hydroxyphenyl)-(5-propan-2-yl-1,3-oxazol-4-yl)methyl]phenyl] methyl carbonate has a molecular weight of 479.62 g/mol, XLogP of 7.42, 5 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-propan-2-yl-1,3-oxazol-4-yl)methyl]phenyl] methyl carbonate is sourced from PubChem (CID 134961106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).