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

C17H23ClN2O2 — CID 135499967

IUPAC2,6-ditert-butyl-4-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCC(C)(C)c1cc(-c2nc(CCl)no2)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H23ClN2O2/c1-16(2,3)11-7-10(15-19-13(9-18)20-22-15)8-12(14(11)21)17(4,5)6/h7-8,21H,9H2,1-6H3
InChIKeyHDQCOPSVEOOJGR-UHFFFAOYSA-N
MW322.84 g/mol
LogP4.78
Rot. Bonds2

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

2,6-ditert-butyl-4-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 135499967) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID135499967
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name2,6-ditert-butyl-4-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCC(C)(C)c1cc(-c2nc(CCl)no2)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H23ClN2O2/c1-16(2,3)11-7-10(15-19-13(9-18)20-22-15)8-12(14(11)21)17(4,5)6/h7-8,21H,9H2,1-6H3
InChIKeyHDQCOPSVEOOJGR-UHFFFAOYSA-N
XLogP4.78
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,6-ditert-butyl-4-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-Di-tert-butyl-4-(3-methyl-[1,2,4]oxadiazol-5-yl)-phenol
CID 135449128
2,6-Di-tert-butyl-4-(5-methyl-[1,2,4]oxadiazol-3-yl)-phenol
CID 135527032
4-[3-(1-Methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 135567363
4-[3-(2-methylphenyl)-2H-1,2,4-oxadiazol-5-ylidene]cyclohexa-2,5-dien-1-one
CID 798302
2,6-Ditert-butyl-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol;hydrochloride
CID 136179539
4-(3-Amino-[1,2,4]oxadiazol-5-yl)-2,6-di-tert-butyl-phenol
CID 135400958
N-[5-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-[1,2,4]oxadiazol-3-yl]-formimidic acid ethyl ester
CID 135543619
4,4'-(1,2,4-Oxadiazole-3,5-diyl)diphenol
CID 3971875
N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]formamide
CID 135464135
2,6-Bis(1,1-dimethylethyl)-4-[3-[(methylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 135474336
2,6-Bis(1,1-dimethylethyl)-4-[3-(1-pyrrolidinylmethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 135492550
4-[3-(Dimethylamino)-1,2,4-oxadiazol-5-yl]-2,6-bis(1,1-dimethylethyl)phenol
CID 135524538

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenol (CID 135499967) is 2,6-ditert-butyl-4-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenol is CC(C)(C)c1cc(-c2nc(CCl)no2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is HDQCOPSVEOOJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c1-16(2,3)11-7-10(15-19-13(9-18)20-22-15)8-12(14(11)21)17(4,5)6/h7-8,21H,9H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenol?
2,6-ditert-butyl-4-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 322.84 g/mol, XLogP of 4.78, 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-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 135499967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).