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

C14H16N2O5 — CID 63357944

IUPACethyl 3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(Cc2ccc(OC)c(OC)c2)no1
InChIInChI=1S/C14H16N2O5/c1-4-20-14(17)13-15-12(16-21-13)8-9-5-6-10(18-2)11(7-9)19-3/h5-7H,4,8H2,1-3H3
InChIKeyOCFGDRARYHAUND-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.85
Rot. Bonds6

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

ethyl 3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate (PubChem CID 63357944) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is ethyl 3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate
PubChem CID63357944
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Nameethyl 3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(Cc2ccc(OC)c(OC)c2)no1
InChIInChI=1S/C14H16N2O5/c1-4-20-14(17)13-15-12(16-21-13)8-9-5-6-10(18-2)11(7-9)19-3/h5-7H,4,8H2,1-3H3
InChIKeyOCFGDRARYHAUND-UHFFFAOYSA-N
XLogP1.85
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate
CID 63358352
3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 60863892
[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 119948324
(1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915242
3-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,2,4-oxadiazol-5-amine
CID 55096339
(1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 103822484
2-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 62329655
sodium;3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate;hydroxide
CID 157136664
3-[(3,4-dimethoxyphenyl)methyl]-5-(4-methyl-1-phenylpentan-2-yl)-1,2,4-oxadiazole
CID 166322863
1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 63345474
ethyl 5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379413
3-[(3,4-dimethoxyphenyl)methyl]-5-[2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole
CID 15995429

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of ethyl 3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate (CID 63357944) is ethyl 3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)c1nc(Cc2ccc(OC)c(OC)c2)no1.
What is the InChIKey of ethyl 3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is OCFGDRARYHAUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-4-20-14(17)13-15-12(16-21-13)8-9-5-6-10(18-2)11(7-9)19-3/h5-7H,4,8H2,1-3H3.
What are the key properties of ethyl 3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate?
ethyl 3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 292.29 g/mol, XLogP of 1.85, 6 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)methyl]-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 63357944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).