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

C13H15ClN2O3 — CID 63773021

IUPAC3-(4-chlorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole
SMILESCCOC(OCC)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C13H15ClN2O3/c1-3-17-13(18-4-2)12-15-11(16-19-12)9-5-7-10(14)8-6-9/h5-8,13H,3-4H2,1-2H3
InChIKeyVLGMFWKPIAHXMV-UHFFFAOYSA-N
MW282.73 g/mol
LogP3.46
Rot. Bonds6

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

3-(4-chlorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole (PubChem CID 63773021) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole
PubChem CID63773021
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name3-(4-chlorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole
SMILESCCOC(OCC)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C13H15ClN2O3/c1-3-17-13(18-4-2)12-15-11(16-19-12)9-5-7-10(14)8-6-9/h5-8,13H,3-4H2,1-2H3
InChIKeyVLGMFWKPIAHXMV-UHFFFAOYSA-N
XLogP3.46
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole
CID 63773042
(1S,2S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 29047795
1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 63345393
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methanediol
CID 12569996
5-(diethoxymethyl)-3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole
CID 65197961
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 63347248
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63345437
(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 93057298
5-(diethoxymethyl)-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 63773018
5-(diethoxymethyl)-3-thieno[3,2-b]pyridin-6-yl-1,2,4-oxadiazole
CID 81146984
5-[(1R)-1-(4-bromophenoxy)ethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 1294361
3-(3-bromo-5-fluorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole
CID 66424308

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole (CID 63773021) is 3-(4-chlorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole is CCOC(OCC)c1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole?
The InChIKey is VLGMFWKPIAHXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-3-17-13(18-4-2)12-15-11(16-19-12)9-5-7-10(14)8-6-9/h5-8,13H,3-4H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole?
3-(4-chlorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole has a molecular weight of 282.73 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 63773021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).