(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(3,4-dimethoxyphenyl)acetate

C16H20N2O5 — CID 55540151

IUPAC(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCc2nc(C(C)C)no2)cc1OC
InChIInChI=1S/C16H20N2O5/c1-10(2)16-17-14(23-18-16)9-22-15(19)8-11-5-6-12(20-3)13(7-11)21-4/h5-7,10H,8-9H2,1-4H3
InChIKeyHDUBGWGTVATYOC-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.50
Rot. Bonds7

About (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(3,4-dimethoxyphenyl)acetate

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 55540151) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(3,4-dimethoxyphenyl)acetate
PubChem CID55540151
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCc2nc(C(C)C)no2)cc1OC
InChIInChI=1S/C16H20N2O5/c1-10(2)16-17-14(23-18-16)9-22-15(19)8-11-5-6-12(20-3)13(7-11)21-4/h5-7,10H,8-9H2,1-4H3
InChIKeyHDUBGWGTVATYOC-UHFFFAOYSA-N
XLogP2.50
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate
CID 29356006
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(3,4-dimethoxyphenyl)acetate
CID 7766233
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667408
1-[3-methoxy-4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethanamine
CID 61495332
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 46528616
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554173
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate
CID 46528684
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55539580
ethyl 2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)acetate
CID 79004032
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111213067
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 16563810
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(3,4-dimethoxyphenyl)acetate (CID 55540151) is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(3,4-dimethoxyphenyl)acetate is COc1ccc(CC(=O)OCc2nc(C(C)C)no2)cc1OC.
What is the InChIKey of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is HDUBGWGTVATYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-10(2)16-17-14(23-18-16)9-22-15(19)8-11-5-6-12(20-3)13(7-11)21-4/h5-7,10H,8-9H2,1-4H3.
What are the key properties of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(3,4-dimethoxyphenyl)acetate?
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 320.35 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 55540151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).