3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-chloroethyl)-1,2,4-oxadiazole

C17H23ClN2O — CID 29078894

IUPAC3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-chloroethyl)-1,2,4-oxadiazole
SMILESCc1cc(C(C)(C)C)cc(C)c1Cc1noc(CCCl)n1
InChIInChI=1S/C17H23ClN2O/c1-11-8-13(17(3,4)5)9-12(2)14(11)10-15-19-16(6-7-18)21-20-15/h8-9H,6-7,10H2,1-5H3
InChIKeyMVCROOFISHKUDW-UHFFFAOYSA-N
MW306.84 g/mol
LogP4.36
Rot. Bonds4

About 3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-chloroethyl)-1,2,4-oxadiazole

3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-chloroethyl)-1,2,4-oxadiazole (PubChem CID 29078894) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is 3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-chloroethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-chloroethyl)-1,2,4-oxadiazole
PubChem CID29078894
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-chloroethyl)-1,2,4-oxadiazole
SMILESCc1cc(C(C)(C)C)cc(C)c1Cc1noc(CCCl)n1
InChIInChI=1S/C17H23ClN2O/c1-11-8-13(17(3,4)5)9-12(2)14(11)10-15-19-16(6-7-18)21-20-15/h8-9H,6-7,10H2,1-5H3
InChIKeyMVCROOFISHKUDW-UHFFFAOYSA-N
XLogP4.36
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-chloroethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-chloroethyl)-1,2,4-oxadiazole (CID 29078894) is 3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-chloroethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-chloroethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-chloroethyl)-1,2,4-oxadiazole is Cc1cc(C(C)(C)C)cc(C)c1Cc1noc(CCCl)n1.
What is the InChIKey of 3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-chloroethyl)-1,2,4-oxadiazole?
The InChIKey is MVCROOFISHKUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-11-8-13(17(3,4)5)9-12(2)14(11)10-15-19-16(6-7-18)21-20-15/h8-9H,6-7,10H2,1-5H3.
What are the key properties of 3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-chloroethyl)-1,2,4-oxadiazole?
3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-chloroethyl)-1,2,4-oxadiazole has a molecular weight of 306.84 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-chloroethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 29078894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).