2,6-ditert-butyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenol

C23H28N2O2 — CID 136694940

IUPAC2,6-ditert-butyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenol
SMILESCc1ccc(-c2nnc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)o2)cc1
InChIInChI=1S/C23H28N2O2/c1-14-8-10-15(11-9-14)20-24-25-21(27-20)16-12-17(22(2,3)4)19(26)18(13-16)23(5,6)7/h8-13,26H,1-7H3
InChIKeyAMMCQGWCHBKUJR-UHFFFAOYSA-N
MW364.49 g/mol
LogP6.01
Rot. Bonds2

About 2,6-ditert-butyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenol

2,6-ditert-butyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenol (PubChem CID 136694940) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenol
PubChem CID136694940
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name2,6-ditert-butyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenol
SMILESCc1ccc(-c2nnc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)o2)cc1
InChIInChI=1S/C23H28N2O2/c1-14-8-10-15(11-9-14)20-24-25-21(27-20)16-12-17(22(2,3)4)19(26)18(13-16)23(5,6)7/h8-13,26H,1-7H3
InChIKeyAMMCQGWCHBKUJR-UHFFFAOYSA-N
XLogP6.01
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenol (CID 136694940) is 2,6-ditert-butyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenol is Cc1ccc(-c2nnc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)o2)cc1.
What is the InChIKey of 2,6-ditert-butyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenol?
The InChIKey is AMMCQGWCHBKUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-14-8-10-15(11-9-14)20-24-25-21(27-20)16-12-17(22(2,3)4)19(26)18(13-16)23(5,6)7/h8-13,26H,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenol?
2,6-ditert-butyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenol has a molecular weight of 364.49 g/mol, XLogP of 6.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenol is sourced from PubChem (CID 136694940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).