3-(diethoxymethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole

C14H18N2O4 — CID 122508290

IUPAC3-(diethoxymethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCCOC(OCC)c1noc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C14H18N2O4/c1-4-18-14(19-5-2)12-15-13(20-16-12)10-6-8-11(17-3)9-7-10/h6-9,14H,4-5H2,1-3H3
InChIKeyWHLSFJDMNVWWDK-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.82
Rot. Bonds7

About 3-(diethoxymethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole

3-(diethoxymethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 122508290) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-(diethoxymethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(diethoxymethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID122508290
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-(diethoxymethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCCOC(OCC)c1noc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C14H18N2O4/c1-4-18-14(19-5-2)12-15-13(20-16-12)10-6-8-11(17-3)9-7-10/h6-9,14H,4-5H2,1-3H3
InChIKeyWHLSFJDMNVWWDK-UHFFFAOYSA-N
XLogP2.82
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethane;3-ethyl-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 143067916
3-methoxy-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 10352930
5-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-methoxyaniline
CID 116703236
3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 130536091
1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine
CID 104634100
1-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 104635308
1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61325628
1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62646611
4-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 116703850
1-[5-(4-butoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61326232
2-[4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 116703234
1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61325634

Frequently Asked Questions

What is the IUPAC name of 3-(diethoxymethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(diethoxymethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole (CID 122508290) is 3-(diethoxymethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(diethoxymethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(diethoxymethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole is CCOC(OCC)c1noc(-c2ccc(OC)cc2)n1.
What is the InChIKey of 3-(diethoxymethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is WHLSFJDMNVWWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-4-18-14(19-5-2)12-15-13(20-16-12)10-6-8-11(17-3)9-7-10/h6-9,14H,4-5H2,1-3H3.
What are the key properties of 3-(diethoxymethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole?
3-(diethoxymethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 278.31 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethoxymethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 122508290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).