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

C13H13ClN2O5 — CID 63357988

IUPACethyl 3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(Cl)c(OC)c(OC)c2)no1
InChIInChI=1S/C13H13ClN2O5/c1-4-20-13(17)12-15-11(16-21-12)7-5-8(14)10(19-3)9(6-7)18-2/h5-6H,4H2,1-3H3
InChIKeyJVGGUQLSDMXDMY-UHFFFAOYSA-N
MW312.71 g/mol
LogP2.58
Rot. Bonds5

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

ethyl 3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate (PubChem CID 63357988) has the molecular formula C13H13ClN2O5 and a molecular weight of 312.71 g/mol. Its IUPAC name is ethyl 3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate
PubChem CID63357988
Molecular FormulaC13H13ClN2O5
Molecular Weight312.71 g/mol
Exact Mass312.05
IUPAC Nameethyl 3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(Cl)c(OC)c(OC)c2)no1
InChIInChI=1S/C13H13ClN2O5/c1-4-20-13(17)12-15-11(16-21-12)7-5-8(14)10(19-3)9(6-7)18-2/h5-6H,4H2,1-3H3
InChIKeyJVGGUQLSDMXDMY-UHFFFAOYSA-N
XLogP2.58
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 57360994
ethyl 3-(3,5-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 107917947
ethyl 3-[3-chloro-5-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1,2,4-oxadiazole-5-carboxylate
CID 144592491
4-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344612
(1R)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915243
ethyl 4-(3-chloro-4,5-dimethoxyphenyl)-1,3-thiazole-2-carboxylate
CID 19375962
(1S)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66264441
3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 79201271
3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349264
ethyl 3-(2-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 55191222
3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one
CID 119402803
3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120651487

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of ethyl 3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate (CID 63357988) is ethyl 3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)c1nc(-c2cc(Cl)c(OC)c(OC)c2)no1.
What is the InChIKey of ethyl 3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is JVGGUQLSDMXDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O5/c1-4-20-13(17)12-15-11(16-21-12)7-5-8(14)10(19-3)9(6-7)18-2/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate?
ethyl 3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 312.71 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 63357988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).