3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one

C16H20N2O2 — CID 63344368

IUPAC3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCC(C(C)=O)c1nc(-c2ccc(C(C)C)cc2)no1
InChIInChI=1S/C16H20N2O2/c1-5-14(11(4)19)16-17-15(18-20-16)13-8-6-12(7-9-13)10(2)3/h6-10,14H,5H2,1-4H3
InChIKeyDMEZTKFCVAGDQM-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.94
Rot. Bonds5

About 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one

3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (PubChem CID 63344368) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
PubChem CID63344368
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCC(C(C)=O)c1nc(-c2ccc(C(C)C)cc2)no1
InChIInChI=1S/C16H20N2O2/c1-5-14(11(4)19)16-17-15(18-20-16)13-8-6-12(7-9-13)10(2)3/h6-10,14H,5H2,1-4H3
InChIKeyDMEZTKFCVAGDQM-UHFFFAOYSA-N
XLogP3.94
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344808
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63346487
2-methyl-1-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 43625121
(1S)-1-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107144899
3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63346716
ethyl 2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79475467
3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 106793358
3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344494
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63345437
2-ethyl-N-[(1R)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]butanamide
CID 95149201
4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenol
CID 135912791
ethyl 2-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 107917955

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The IUPAC name of 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (CID 63344368) is 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.
What is the SMILES notation for 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The canonical SMILES for 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is CCC(C(C)=O)c1nc(-c2ccc(C(C)C)cc2)no1.
What is the InChIKey of 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The InChIKey is DMEZTKFCVAGDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-5-14(11(4)19)16-17-15(18-20-16)13-8-6-12(7-9-13)10(2)3/h6-10,14H,5H2,1-4H3.
What are the key properties of 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one has a molecular weight of 272.35 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is sourced from PubChem (CID 63344368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).