4-[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

C17H22N2O2 — CID 63345094

IUPAC4-[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCCC(CC)(c1ccccc1)c1noc(CCC(C)=O)n1
InChIInChI=1S/C17H22N2O2/c1-4-17(5-2,14-9-7-6-8-10-14)16-18-15(21-19-16)12-11-13(3)20/h6-10H,4-5,11-12H2,1-3H3
InChIKeyJBRUUTKOZWDMBH-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.70
Rot. Bonds7

About 4-[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

4-[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 63345094) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID63345094
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name4-[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCCC(CC)(c1ccccc1)c1noc(CCC(C)=O)n1
InChIInChI=1S/C17H22N2O2/c1-4-17(5-2,14-9-7-6-8-10-14)16-18-15(21-19-16)12-11-13(3)20/h6-10H,4-5,11-12H2,1-3H3
InChIKeyJBRUUTKOZWDMBH-UHFFFAOYSA-N
XLogP3.70
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]methanol
CID 55260810
2-[[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 63081195
2-methyl-2-[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 115428096
3-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 79200821
3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 116744032
5-(2-chloroethyl)-3-(2-phenylpropan-2-yl)-1,2,4-oxadiazole
CID 63084325
4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 55201236
4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344518
4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344483
4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344930
methyl 2-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474440
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(1,1-diphenylpropan-2-yl)propanamide
CID 46440233

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 4-[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 63345094) is 4-[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 4-[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 4-[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is CCC(CC)(c1ccccc1)c1noc(CCC(C)=O)n1.
What is the InChIKey of 4-[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is JBRUUTKOZWDMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-4-17(5-2,14-9-7-6-8-10-14)16-18-15(21-19-16)12-11-13(3)20/h6-10H,4-5,11-12H2,1-3H3.
What are the key properties of 4-[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
4-[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 286.38 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 63345094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).