ethyl 3-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate

C13H14N2O3 — CID 63358352

IUPACethyl 3-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(Cc2ccc(C)cc2)no1
InChIInChI=1S/C13H14N2O3/c1-3-17-13(16)12-14-11(15-18-12)8-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChIKeySXGJNZWZPKZXGQ-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.15
Rot. Bonds4

About ethyl 3-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate

ethyl 3-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate (PubChem CID 63358352) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 3-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate
PubChem CID63358352
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Nameethyl 3-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(Cc2ccc(C)cc2)no1
InChIInChI=1S/C13H14N2O3/c1-3-17-13(16)12-14-11(15-18-12)8-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChIKeySXGJNZWZPKZXGQ-UHFFFAOYSA-N
XLogP2.15
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of ethyl 3-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate (CID 63358352) is ethyl 3-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)c1nc(Cc2ccc(C)cc2)no1.
What is the InChIKey of ethyl 3-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is SXGJNZWZPKZXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-17-13(16)12-14-11(15-18-12)8-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 3-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate?
ethyl 3-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 63358352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).