3-[5-tert-butyl-2-ethyl-3-(2-methylphenyl)phenyl]-5-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole

C28H32N2O — CID 89399655

IUPAC3-[5-tert-butyl-2-ethyl-3-(2-methylphenyl)phenyl]-5-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole
SMILESCCc1c(C2=NC(c3ccccc3C)ON2)cc(C(C)(C)C)cc1-c1ccccc1C
InChIInChI=1S/C28H32N2O/c1-7-21-24(22-14-10-8-12-18(22)2)16-20(28(4,5)6)17-25(21)26-29-27(31-30-26)23-15-11-9-13-19(23)3/h8-17,27H,7H2,1-6H3,(H,29,30)
InChIKeyMYCWKCNQFXATAT-UHFFFAOYSA-N
MW412.58 g/mol
LogP6.81
Rot. Bonds4

About 3-[5-tert-butyl-2-ethyl-3-(2-methylphenyl)phenyl]-5-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole

3-[5-tert-butyl-2-ethyl-3-(2-methylphenyl)phenyl]-5-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole (PubChem CID 89399655) has the molecular formula C28H32N2O and a molecular weight of 412.58 g/mol. Its IUPAC name is 3-[5-tert-butyl-2-ethyl-3-(2-methylphenyl)phenyl]-5-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[5-tert-butyl-2-ethyl-3-(2-methylphenyl)phenyl]-5-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole
PubChem CID89399655
Molecular FormulaC28H32N2O
Molecular Weight412.58 g/mol
Exact Mass412.25
IUPAC Name3-[5-tert-butyl-2-ethyl-3-(2-methylphenyl)phenyl]-5-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole
SMILESCCc1c(C2=NC(c3ccccc3C)ON2)cc(C(C)(C)C)cc1-c1ccccc1C
InChIInChI=1S/C28H32N2O/c1-7-21-24(22-14-10-8-12-18(22)2)16-20(28(4,5)6)17-25(21)26-29-27(31-30-26)23-15-11-9-13-19(23)3/h8-17,27H,7H2,1-6H3,(H,29,30)
InChIKeyMYCWKCNQFXATAT-UHFFFAOYSA-N
XLogP6.81
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-tert-butyl-2-ethyl-3-(2-methylphenyl)phenyl]-5-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole?
The IUPAC name of 3-[5-tert-butyl-2-ethyl-3-(2-methylphenyl)phenyl]-5-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole (CID 89399655) is 3-[5-tert-butyl-2-ethyl-3-(2-methylphenyl)phenyl]-5-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole.
What is the SMILES notation for 3-[5-tert-butyl-2-ethyl-3-(2-methylphenyl)phenyl]-5-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole?
The canonical SMILES for 3-[5-tert-butyl-2-ethyl-3-(2-methylphenyl)phenyl]-5-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole is CCc1c(C2=NC(c3ccccc3C)ON2)cc(C(C)(C)C)cc1-c1ccccc1C.
What is the InChIKey of 3-[5-tert-butyl-2-ethyl-3-(2-methylphenyl)phenyl]-5-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole?
The InChIKey is MYCWKCNQFXATAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O/c1-7-21-24(22-14-10-8-12-18(22)2)16-20(28(4,5)6)17-25(21)26-29-27(31-30-26)23-15-11-9-13-19(23)3/h8-17,27H,7H2,1-6H3,(H,29,30).
What are the key properties of 3-[5-tert-butyl-2-ethyl-3-(2-methylphenyl)phenyl]-5-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole?
3-[5-tert-butyl-2-ethyl-3-(2-methylphenyl)phenyl]-5-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole has a molecular weight of 412.58 g/mol, XLogP of 6.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-tert-butyl-2-ethyl-3-(2-methylphenyl)phenyl]-5-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazole is sourced from PubChem (CID 89399655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).