(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate

C18H24N2O5 — CID 55556224

IUPAC(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate
SMILESCOc1cccc(CCC(=O)OCc2nc(C(C)(C)C)no2)c1OC
InChIInChI=1S/C18H24N2O5/c1-18(2,3)17-19-14(25-20-17)11-24-15(21)10-9-12-7-6-8-13(22-4)16(12)23-5/h6-8H,9-11H2,1-5H3
InChIKeyJTWFZDNANOPEKE-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.06
Rot. Bonds7

About (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate

(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate (PubChem CID 55556224) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate
PubChem CID55556224
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate
SMILESCOc1cccc(CCC(=O)OCc2nc(C(C)(C)C)no2)c1OC
InChIInChI=1S/C18H24N2O5/c1-18(2,3)17-19-14(25-20-17)11-24-15(21)10-9-12-7-6-8-13(22-4)16(12)23-5/h6-8H,9-11H2,1-5H3
InChIKeyJTWFZDNANOPEKE-UHFFFAOYSA-N
XLogP3.06
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate?
The IUPAC name of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate (CID 55556224) is (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate.
What is the SMILES notation for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate?
The canonical SMILES for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate is COc1cccc(CCC(=O)OCc2nc(C(C)(C)C)no2)c1OC.
What is the InChIKey of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate?
The InChIKey is JTWFZDNANOPEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-18(2,3)17-19-14(25-20-17)11-24-15(21)10-9-12-7-6-8-13(22-4)16(12)23-5/h6-8H,9-11H2,1-5H3.
What are the key properties of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate?
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate has a molecular weight of 348.40 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate is sourced from PubChem (CID 55556224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).