5-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C21H19N3O4 — CID 42624166

IUPAC5-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc(C4(O)COC4)cc3)no2)cc1C#N
InChIInChI=1S/C21H19N3O4/c1-13(2)27-18-8-5-15(9-16(18)10-22)20-23-19(24-28-20)14-3-6-17(7-4-14)21(25)11-26-12-21/h3-9,13,25H,11-12H2,1-2H3
InChIKeyXJBCFSYYXWSHCK-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.28
Rot. Bonds5

About 5-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 42624166) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 5-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
PubChem CID42624166
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name5-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc(C4(O)COC4)cc3)no2)cc1C#N
InChIInChI=1S/C21H19N3O4/c1-13(2)27-18-8-5-15(9-16(18)10-22)20-23-19(24-28-20)14-3-6-17(7-4-14)21(25)11-26-12-21/h3-9,13,25H,11-12H2,1-2H3
InChIKeyXJBCFSYYXWSHCK-UHFFFAOYSA-N
XLogP3.28
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile with MolForge

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Related Compounds

5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile
CID 148962938
5-[3-[4-(3-aminooxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile
CID 42624168
2-propan-2-yloxy-5-[3-(4-pyrrolidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 122233948
5-[3-(1-ethyl-1-hydroxy-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 156868777
5-[3-(1-oxo-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 142470713
5-[3-(3-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 67290606
5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 144841043
5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344610
2-propan-2-yloxy-5-[3-[2-[(E)-prop-1-enyl]-1H-indol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 70920813
4-[3-(3-hydroxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 71094219
5-[3-(6-oxo-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 142284662
5-[3-(1-methoxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 123835627

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 42624166) is 5-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nc(-c3ccc(C4(O)COC4)cc3)no2)cc1C#N.
What is the InChIKey of 5-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is XJBCFSYYXWSHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-13(2)27-18-8-5-15(9-16(18)10-22)20-23-19(24-28-20)14-3-6-17(7-4-14)21(25)11-26-12-21/h3-9,13,25H,11-12H2,1-2H3.
What are the key properties of 5-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
5-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 377.40 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 42624166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).