3-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol

C17H16N2O2 — CID 63845600

IUPAC3-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCC(C)(c1ccccc1)c1noc(-c2cccc(O)c2)n1
InChIInChI=1S/C17H16N2O2/c1-17(2,13-8-4-3-5-9-13)16-18-15(21-19-16)12-7-6-10-14(20)11-12/h3-11,20H,1-2H3
InChIKeyVSPGJVUTUJZQPT-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.77
Rot. Bonds3

About 3-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol

3-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 63845600) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name3-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID63845600
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name3-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCC(C)(c1ccccc1)c1noc(-c2cccc(O)c2)n1
InChIInChI=1S/C17H16N2O2/c1-17(2,13-8-4-3-5-9-13)16-18-15(21-19-16)12-7-6-10-14(20)11-12/h3-11,20H,1-2H3
InChIKeyVSPGJVUTUJZQPT-UHFFFAOYSA-N
XLogP3.77
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 3-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol (CID 63845600) is 3-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 3-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 3-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol is CC(C)(c1ccccc1)c1noc(-c2cccc(O)c2)n1.
What is the InChIKey of 3-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is VSPGJVUTUJZQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-17(2,13-8-4-3-5-9-13)16-18-15(21-19-16)12-7-6-10-14(20)11-12/h3-11,20H,1-2H3.
What are the key properties of 3-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
3-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 280.33 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 63845600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).