2-[(4-tert-butylphenoxy)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazole

C15H19ClN2O2 — CID 39404103

IUPAC2-[(4-tert-butylphenoxy)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(OCc2nnc(CCCl)o2)cc1
InChIInChI=1S/C15H19ClN2O2/c1-15(2,3)11-4-6-12(7-5-11)19-10-14-18-17-13(20-14)8-9-16/h4-7H,8-10H2,1-3H3
InChIKeyRHKIMNXZUQVKLE-UHFFFAOYSA-N
MW294.78 g/mol
LogP3.73
Rot. Bonds5

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

2-[(4-tert-butylphenoxy)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazole (PubChem CID 39404103) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 2-[(4-tert-butylphenoxy)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-tert-butylphenoxy)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazole
PubChem CID39404103
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name2-[(4-tert-butylphenoxy)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(OCc2nnc(CCCl)o2)cc1
InChIInChI=1S/C15H19ClN2O2/c1-15(2,3)11-4-6-12(7-5-11)19-10-14-18-17-13(20-14)8-9-16/h4-7H,8-10H2,1-3H3
InChIKeyRHKIMNXZUQVKLE-UHFFFAOYSA-N
XLogP3.73
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]propanoic acid
CID 39432616
2-(4-tert-butylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazole
CID 39364415
2-(2-chloroethyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazole
CID 39401349
2-(2-chloroethyl)-5-[(2,6-dimethoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 39420176
2-[(4-tert-butylphenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 52576949
2-(2-chloroethyl)-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole
CID 39380749
2-(3-chloropropyl)-5-[(3-ethoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 39416017
2-(phenoxymethyl)-5-[6-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]hexyl]-1,3,4-oxadiazole
CID 11259075
2-(2-chloroethyl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole
CID 39442821
2-(phenoxymethyl)-5-[(4-phenoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 110656017
1-tert-butyl-4-[[4-(chloromethyl)phenoxy]methyl]benzene
CID 22280079
2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 2350649

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazole (CID 39404103) is 2-[(4-tert-butylphenoxy)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-tert-butylphenoxy)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-tert-butylphenoxy)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazole is CC(C)(C)c1ccc(OCc2nnc(CCCl)o2)cc1.
What is the InChIKey of 2-[(4-tert-butylphenoxy)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazole?
The InChIKey is RHKIMNXZUQVKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-15(2,3)11-4-6-12(7-5-11)19-10-14-18-17-13(20-14)8-9-16/h4-7H,8-10H2,1-3H3.
What are the key properties of 2-[(4-tert-butylphenoxy)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazole?
2-[(4-tert-butylphenoxy)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazole has a molecular weight of 294.78 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenoxy)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 39404103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).