[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-ethylbutanoate

C16H20N2O4 — CID 60562016

IUPAC[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCc1noc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C16H20N2O4/c1-4-11(5-2)16(19)21-10-14-17-15(22-18-14)12-6-8-13(20-3)9-7-12/h6-9,11H,4-5,10H2,1-3H3
InChIKeyHCMTZMSGGJIXAK-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.22
Rot. Bonds7

About [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-ethylbutanoate

[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-ethylbutanoate (PubChem CID 60562016) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-ethylbutanoate.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-ethylbutanoate
PubChem CID60562016
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCc1noc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C16H20N2O4/c1-4-11(5-2)16(19)21-10-14-17-15(22-18-14)12-6-8-13(20-3)9-7-12/h6-9,11H,4-5,10H2,1-3H3
InChIKeyHCMTZMSGGJIXAK-UHFFFAOYSA-N
XLogP3.22
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62646611
ethane;3-ethyl-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 143067916
3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 130536091
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
CID 55553373
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-1-methylpiperidine-2-carboxylate
CID 95635741
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[(2R)-oxolan-2-yl]propanoate
CID 95276513
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 55553711
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 4-methyl-3-sulfamoylbenzoate
CID 55568642
3-[(4-methoxyphenoxy)methyl]-5-phenyl-1,2,4-oxadiazole
CID 42692255
3-[(3,5-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 78878775
methyl 3-chloro-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoate
CID 55578098
N-ethyl-2-[ethyl-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]amino]acetamide
CID 134001035

Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-ethylbutanoate?
The IUPAC name of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-ethylbutanoate (CID 60562016) is [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-ethylbutanoate.
What is the SMILES notation for [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-ethylbutanoate?
The canonical SMILES for [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-ethylbutanoate is CCC(CC)C(=O)OCc1noc(-c2ccc(OC)cc2)n1.
What is the InChIKey of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-ethylbutanoate?
The InChIKey is HCMTZMSGGJIXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-4-11(5-2)16(19)21-10-14-17-15(22-18-14)12-6-8-13(20-3)9-7-12/h6-9,11H,4-5,10H2,1-3H3.
What are the key properties of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-ethylbutanoate?
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-ethylbutanoate has a molecular weight of 304.35 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-ethylbutanoate is sourced from PubChem (CID 60562016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).