ethyl 5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate

C13H14N2O5 — CID 63379413

IUPACethyl 5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C13H14N2O5/c1-4-19-13(16)11-14-12(20-15-11)8-5-6-9(17-2)10(7-8)18-3/h5-7H,4H2,1-3H3
InChIKeyCHWAGYWSGLVIBX-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.93
Rot. Bonds5

About ethyl 5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate

ethyl 5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 63379413) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is ethyl 5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID63379413
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Nameethyl 5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C13H14N2O5/c1-4-19-13(16)11-14-12(20-15-11)8-5-6-9(17-2)10(7-8)18-3/h5-7H,4H2,1-3H3
InChIKeyCHWAGYWSGLVIBX-UHFFFAOYSA-N
XLogP1.93
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(3-amino-4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 107813813
ethyl 5-(2-amino-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 115970566
ethyl 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 115369999
ethyl 5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 81307167
ethyl 5-(3,5-dimethylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379679
ethyl 5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole-3-carboxylate
CID 63379362
ethyl 5-pyridin-4-yl-1,2,4-oxadiazole-3-carboxylate
CID 19959194
ethyl 5-(3,5-diaminophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 114003779
ethyl 5-pyridazin-4-yl-1,2,4-oxadiazole-3-carboxylate
CID 104672241
ethyl 5-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 113396006
ethyl 5-amino-3-(3,4-dimethoxyphenyl)-1,2-oxazole-4-carboxylate
CID 25219814
ethyl 5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 81324814

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate (CID 63379413) is ethyl 5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(-c2ccc(OC)c(OC)c2)n1.
What is the InChIKey of ethyl 5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is CHWAGYWSGLVIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-4-19-13(16)11-14-12(20-15-11)8-5-6-9(17-2)10(7-8)18-3/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 278.26 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 63379413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).