5-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1,3,4-oxadiazole-2-carbaldehyde

C17H24N2O3 — CID 174264390

IUPAC5-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1,3,4-oxadiazole-2-carbaldehyde
SMILESCC(C)(C)c1cc(C2=NNC(C=O)O2)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H24N2O3/c1-16(2,3)11-7-10(15-19-18-13(9-20)22-15)8-12(14(11)21)17(4,5)6/h7-9,13,18,21H,1-6H3
InChIKeyFWLLEGYXDCWIHA-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.79
Rot. Bonds2

About 5-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1,3,4-oxadiazole-2-carbaldehyde

5-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1,3,4-oxadiazole-2-carbaldehyde (PubChem CID 174264390) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 5-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1,3,4-oxadiazole-2-carbaldehyde.

Molecular Properties

Compound Name5-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1,3,4-oxadiazole-2-carbaldehyde
PubChem CID174264390
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name5-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1,3,4-oxadiazole-2-carbaldehyde
SMILESCC(C)(C)c1cc(C2=NNC(C=O)O2)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H24N2O3/c1-16(2,3)11-7-10(15-19-18-13(9-20)22-15)8-12(14(11)21)17(4,5)6/h7-9,13,18,21H,1-6H3
InChIKeyFWLLEGYXDCWIHA-UHFFFAOYSA-N
XLogP2.79
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1,3,4-oxadiazole-2-carbaldehyde?
The IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1,3,4-oxadiazole-2-carbaldehyde (CID 174264390) is 5-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1,3,4-oxadiazole-2-carbaldehyde.
What is the SMILES notation for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1,3,4-oxadiazole-2-carbaldehyde?
The canonical SMILES for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1,3,4-oxadiazole-2-carbaldehyde is CC(C)(C)c1cc(C2=NNC(C=O)O2)cc(C(C)(C)C)c1O.
What is the InChIKey of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1,3,4-oxadiazole-2-carbaldehyde?
The InChIKey is FWLLEGYXDCWIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-16(2,3)11-7-10(15-19-18-13(9-20)22-15)8-12(14(11)21)17(4,5)6/h7-9,13,18,21H,1-6H3.
What are the key properties of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1,3,4-oxadiazole-2-carbaldehyde?
5-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1,3,4-oxadiazole-2-carbaldehyde has a molecular weight of 304.39 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1,3,4-oxadiazole-2-carbaldehyde is sourced from PubChem (CID 174264390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).