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

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Related Compounds

Ethyl 3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 1419107
Methyl 3-(7-Phenylheptanoyl)-1,2,4-oxadiazole-5-carboxylate
CID 24949076
Ethyl 3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 25247831
Ethyl 3-phenyl-(1,2,4)oxadiazole-5-carboxylate
CID 6461838
Methyl 3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 16486026
Ethyl 3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazole-5-carboxylate
CID 4912870
Ethyl 3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate
CID 1472632
Ethyl 3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxylate
CID 6457727
methyl 2-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]acetyl]-[(1S)-1-phenylpropyl]amino]acetate
CID 97096397
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-N-(2-methyl-4-phenylbutan-2-yl)acetamide
CID 121559738
Oxadiazole-5-methanol, 1,2,4-, 3-phenyl-, acetate
CID 138532
Ethyl 3-(3-fluorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 63357722

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).