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

C15H19BrN2O3 — CID 136965314

IUPAC5-bromo-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCCOC(c1noc(-c2ccc(Br)cc2O)n1)C(C)(C)C
InChIInChI=1S/C15H19BrN2O3/c1-5-20-12(15(2,3)4)13-17-14(21-18-13)10-7-6-9(16)8-11(10)19/h6-8,12,19H,5H2,1-4H3
InChIKeyVHGJFLAUPSEIBT-UHFFFAOYSA-N
MW355.23 g/mol
LogP4.33
Rot. Bonds4

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

5-bromo-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 136965314) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 5-bromo-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name5-bromo-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID136965314
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name5-bromo-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCCOC(c1noc(-c2ccc(Br)cc2O)n1)C(C)(C)C
InChIInChI=1S/C15H19BrN2O3/c1-5-20-12(15(2,3)4)13-17-14(21-18-13)10-7-6-9(16)8-11(10)19/h6-8,12,19H,5H2,1-4H3
InChIKeyVHGJFLAUPSEIBT-UHFFFAOYSA-N
XLogP4.33
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol
CID 136751733
4-bromo-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885803
2-amino-4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872361
5-chloro-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704198
4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 116704204
5-chloro-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136965291
4-chloro-3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704233
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol
CID 136790025
5-chloro-2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136965184
4-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904268
4-bromo-2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702036
6-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 116704372

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 5-bromo-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol (CID 136965314) is 5-bromo-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 5-bromo-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 5-bromo-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol is CCOC(c1noc(-c2ccc(Br)cc2O)n1)C(C)(C)C.
What is the InChIKey of 5-bromo-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is VHGJFLAUPSEIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-5-20-12(15(2,3)4)13-17-14(21-18-13)10-7-6-9(16)8-11(10)19/h6-8,12,19H,5H2,1-4H3.
What are the key properties of 5-bromo-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol?
5-bromo-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 355.23 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 136965314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).