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

C20H26N2O2 — CID 135725108

IUPAC3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-oxazol-4-yl]propanenitrile
SMILESCC(C)(C)c1cc(-c2nc(CCC#N)co2)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H26N2O2/c1-19(2,3)15-10-13(11-16(17(15)23)20(4,5)6)18-22-14(12-24-18)8-7-9-21/h10-12,23H,7-8H2,1-6H3
InChIKeyFBRIDFHPCPRXKN-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.10
Rot. Bonds3

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

3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-oxazol-4-yl]propanenitrile (PubChem CID 135725108) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-oxazol-4-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-oxazol-4-yl]propanenitrile
PubChem CID135725108
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-oxazol-4-yl]propanenitrile
SMILESCC(C)(C)c1cc(-c2nc(CCC#N)co2)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H26N2O2/c1-19(2,3)15-10-13(11-16(17(15)23)20(4,5)6)18-22-14(12-24-18)8-7-9-21/h10-12,23H,7-8H2,1-6H3
InChIKeyFBRIDFHPCPRXKN-UHFFFAOYSA-N
XLogP5.10
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-oxazol-4-yl]propanenitrile?
The IUPAC name of 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-oxazol-4-yl]propanenitrile (CID 135725108) is 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-oxazol-4-yl]propanenitrile.
What is the SMILES notation for 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-oxazol-4-yl]propanenitrile?
The canonical SMILES for 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-oxazol-4-yl]propanenitrile is CC(C)(C)c1cc(-c2nc(CCC#N)co2)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-oxazol-4-yl]propanenitrile?
The InChIKey is FBRIDFHPCPRXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-19(2,3)15-10-13(11-16(17(15)23)20(4,5)6)18-22-14(12-24-18)8-7-9-21/h10-12,23H,7-8H2,1-6H3.
What are the key properties of 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-oxazol-4-yl]propanenitrile?
3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-oxazol-4-yl]propanenitrile has a molecular weight of 326.44 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-oxazol-4-yl]propanenitrile is sourced from PubChem (CID 135725108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).