4-tert-butyl-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-naphthalen-1-ylphenol

C28H30N2O2 — CID 135981473

IUPAC4-tert-butyl-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-naphthalen-1-ylphenol
SMILESCC(C)(C)c1cc(-c2noc(C3CCCCC3)n2)c(O)c(-c2cccc3ccccc23)c1
InChIInChI=1S/C28H30N2O2/c1-28(2,3)20-16-23(22-15-9-13-18-10-7-8-14-21(18)22)25(31)24(17-20)26-29-27(32-30-26)19-11-5-4-6-12-19/h7-10,13-17,19,31H,4-6,11-12H2,1-3H3
InChIKeyXIKJPHGFNPVCRZ-UHFFFAOYSA-N
MW426.56 g/mol
LogP7.61
Rot. Bonds3

About 4-tert-butyl-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-naphthalen-1-ylphenol

4-tert-butyl-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-naphthalen-1-ylphenol (PubChem CID 135981473) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 4-tert-butyl-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-naphthalen-1-ylphenol.

Molecular Properties

Compound Name4-tert-butyl-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-naphthalen-1-ylphenol
PubChem CID135981473
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name4-tert-butyl-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-naphthalen-1-ylphenol
SMILESCC(C)(C)c1cc(-c2noc(C3CCCCC3)n2)c(O)c(-c2cccc3ccccc23)c1
InChIInChI=1S/C28H30N2O2/c1-28(2,3)20-16-23(22-15-9-13-18-10-7-8-14-21(18)22)25(31)24(17-20)26-29-27(32-30-26)19-11-5-4-6-12-19/h7-10,13-17,19,31H,4-6,11-12H2,1-3H3
InChIKeyXIKJPHGFNPVCRZ-UHFFFAOYSA-N
XLogP7.61
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-naphthalen-1-ylphenol?
The IUPAC name of 4-tert-butyl-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-naphthalen-1-ylphenol (CID 135981473) is 4-tert-butyl-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-naphthalen-1-ylphenol.
What is the SMILES notation for 4-tert-butyl-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-naphthalen-1-ylphenol?
The canonical SMILES for 4-tert-butyl-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-naphthalen-1-ylphenol is CC(C)(C)c1cc(-c2noc(C3CCCCC3)n2)c(O)c(-c2cccc3ccccc23)c1.
What is the InChIKey of 4-tert-butyl-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-naphthalen-1-ylphenol?
The InChIKey is XIKJPHGFNPVCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-28(2,3)20-16-23(22-15-9-13-18-10-7-8-14-21(18)22)25(31)24(17-20)26-29-27(32-30-26)19-11-5-4-6-12-19/h7-10,13-17,19,31H,4-6,11-12H2,1-3H3.
What are the key properties of 4-tert-butyl-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-naphthalen-1-ylphenol?
4-tert-butyl-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-naphthalen-1-ylphenol has a molecular weight of 426.56 g/mol, XLogP of 7.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-naphthalen-1-ylphenol is sourced from PubChem (CID 135981473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).