1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-(4-methoxyphenyl)pentan-1-one

C18H24N2O3 — CID 127052825

IUPAC1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-(4-methoxyphenyl)pentan-1-one
SMILESCOc1ccc(CCCCC(=O)c2noc(C(C)(C)C)n2)cc1
InChIInChI=1S/C18H24N2O3/c1-18(2,3)17-19-16(20-23-17)15(21)8-6-5-7-13-9-11-14(22-4)12-10-13/h9-12H,5-8H2,1-4H3
InChIKeyNKBPQHWNORZABF-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.97
Rot. Bonds7

About 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-(4-methoxyphenyl)pentan-1-one

1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-(4-methoxyphenyl)pentan-1-one (PubChem CID 127052825) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-(4-methoxyphenyl)pentan-1-one.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-(4-methoxyphenyl)pentan-1-one
PubChem CID127052825
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-(4-methoxyphenyl)pentan-1-one
SMILESCOc1ccc(CCCCC(=O)c2noc(C(C)(C)C)n2)cc1
InChIInChI=1S/C18H24N2O3/c1-18(2,3)17-19-16(20-23-17)15(21)8-6-5-7-13-9-11-14(22-4)12-10-13/h9-12H,5-8H2,1-4H3
InChIKeyNKBPQHWNORZABF-UHFFFAOYSA-N
XLogP3.97
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-Methoxybenzyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 705839
3-(4-Methoxyphenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 888680
5-(4-Methoxybenzyl)-3-phenyl-1,2,4-oxadiazole
CID 957143
Methanone, (5-amino-1,2,4-oxadiazol-3-yl)(4-methoxyphenyl)-
CID 3040207
1,1,1-Trifluoro-8-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]octan-2-one
CID 46187890
N-hydroxy-7-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]heptanamide
CID 46190754
3-(3-Cyclopropyl-1,2,4-oxadiazol-5-yl)-1-(4-methoxyphenyl)propan-1-one
CID 71931985
3-(3-Methoxyphenyl)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]propan-1-one
CID 72021543
3-(Methoxymethyl)-5-[4-(4-methoxyphenyl)oxan-4-yl]-1,2,4-oxadiazole
CID 72138477
1-(5-Tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]ethanone
CID 127052824
3-[(3,4-Dimethoxyphenyl)methyl]-5-(3-phenylpropyl)-1,2,4-oxadiazole
CID 145963010
3-(2H-chromen-3-yl)-5-pentadecyl-1,2,4-oxadiazole
CID 177650066

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-(4-methoxyphenyl)pentan-1-one?
The IUPAC name of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-(4-methoxyphenyl)pentan-1-one (CID 127052825) is 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-(4-methoxyphenyl)pentan-1-one.
What is the SMILES notation for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-(4-methoxyphenyl)pentan-1-one?
The canonical SMILES for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-(4-methoxyphenyl)pentan-1-one is COc1ccc(CCCCC(=O)c2noc(C(C)(C)C)n2)cc1.
What is the InChIKey of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-(4-methoxyphenyl)pentan-1-one?
The InChIKey is NKBPQHWNORZABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-18(2,3)17-19-16(20-23-17)15(21)8-6-5-7-13-9-11-14(22-4)12-10-13/h9-12H,5-8H2,1-4H3.
What are the key properties of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-(4-methoxyphenyl)pentan-1-one?
1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-(4-methoxyphenyl)pentan-1-one has a molecular weight of 316.40 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-(4-methoxyphenyl)pentan-1-one is sourced from PubChem (CID 127052825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).