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

C13H14N2O5 — CID 4912763

IUPACethyl 3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(OC)c(OC)c2)no1
InChIInChI=1S/C13H14N2O5/c1-4-19-13(16)12-14-11(15-20-12)8-5-6-9(17-2)10(7-8)18-3/h5-7H,4H2,1-3H3
InChIKeyUAOQPEANZVBDPV-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.93
Rot. Bonds5

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

ethyl 3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate (PubChem CID 4912763) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is ethyl 3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate
PubChem CID4912763
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Nameethyl 3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(OC)c(OC)c2)no1
InChIInChI=1S/C13H14N2O5/c1-4-19-13(16)12-14-11(15-20-12)8-5-6-9(17-2)10(7-8)18-3/h5-7H,4H2,1-3H3
InChIKeyUAOQPEANZVBDPV-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of ethyl 3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate (CID 4912763) is ethyl 3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)c1nc(-c2ccc(OC)c(OC)c2)no1.
What is the InChIKey of ethyl 3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is UAOQPEANZVBDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-4-19-13(16)12-14-11(15-20-12)8-5-6-9(17-2)10(7-8)18-3/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate?
ethyl 3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-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 3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 4912763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).