5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one

C18H24N2O3 — CID 135474334

IUPAC5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCC(C)(C)c1cc(/C=C/c2n[nH]c(=O)o2)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H24N2O3/c1-17(2,3)12-9-11(7-8-14-19-20-16(22)23-14)10-13(15(12)21)18(4,5)6/h7-10,21H,1-6H3,(H,20,22)/b8-7+
InChIKeySWJJKZOKTSTVTB-BQYQJAHWSA-N
MW316.40 g/mol
LogP3.83
Rot. Bonds2

About 5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one

5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 135474334) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID135474334
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCC(C)(C)c1cc(/C=C/c2n[nH]c(=O)o2)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H24N2O3/c1-17(2,3)12-9-11(7-8-14-19-20-16(22)23-14)10-13(15(12)21)18(4,5)6/h7-10,21H,1-6H3,(H,20,22)/b8-7+
InChIKeySWJJKZOKTSTVTB-BQYQJAHWSA-N
XLogP3.83
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one (CID 135474334) is 5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one is CC(C)(C)c1cc(/C=C/c2n[nH]c(=O)o2)cc(C(C)(C)C)c1O.
What is the InChIKey of 5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is SWJJKZOKTSTVTB-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-17(2,3)12-9-11(7-8-14-19-20-16(22)23-14)10-13(15(12)21)18(4,5)6/h7-10,21H,1-6H3,(H,20,22)/b8-7+.
What are the key properties of 5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one?
5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 316.40 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 135474334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).