4-bromo-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol

C14H17BrN2O3 — CID 136885803

IUPAC4-bromo-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCOC(c1noc(-c2cc(Br)ccc2O)n1)C(C)(C)C
InChIInChI=1S/C14H17BrN2O3/c1-14(2,3)11(19-4)12-16-13(20-17-12)9-7-8(15)5-6-10(9)18/h5-7,11,18H,1-4H3
InChIKeyCNQWUTWSDBLUIC-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.94
Rot. Bonds3

About 4-bromo-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol

4-bromo-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 136885803) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 4-bromo-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID136885803
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name4-bromo-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCOC(c1noc(-c2cc(Br)ccc2O)n1)C(C)(C)C
InChIInChI=1S/C14H17BrN2O3/c1-14(2,3)11(19-4)12-16-13(20-17-12)9-7-8(15)5-6-10(9)18/h5-7,11,18H,1-4H3
InChIKeyCNQWUTWSDBLUIC-UHFFFAOYSA-N
XLogP3.94
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-bromo-2-[3-(1-methoxy-2,2-dimethylpropyl)-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

5-bromo-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136965314
5-chloro-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136965291
4-chloro-3-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 106503458
4-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136701102
4-iodo-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136886110
4,5-difluoro-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704070
2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline
CID 116704069
4-bromo-2-[3-(4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136809735
4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol
CID 136751733
4-bromo-2-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136701140
2-amino-4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872361
2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]-4-methylphenol
CID 136983308

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 4-bromo-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol (CID 136885803) is 4-bromo-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 4-bromo-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 4-bromo-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol is COC(c1noc(-c2cc(Br)ccc2O)n1)C(C)(C)C.
What is the InChIKey of 4-bromo-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is CNQWUTWSDBLUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-14(2,3)11(19-4)12-16-13(20-17-12)9-7-8(15)5-6-10(9)18/h5-7,11,18H,1-4H3.
What are the key properties of 4-bromo-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol?
4-bromo-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 341.21 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 136885803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).