[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-(4-cyanophenoxy)propanoate

C21H19N3O6 — CID 9487222

IUPAC[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-(4-cyanophenoxy)propanoate
SMILESCOc1ccc(-c2noc(COC(=O)[C@H](C)Oc3ccc(C#N)cc3)n2)cc1OC
InChIInChI=1S/C21H19N3O6/c1-13(29-16-7-4-14(11-22)5-8-16)21(25)28-12-19-23-20(24-30-19)15-6-9-17(26-2)18(10-15)27-3/h4-10,13H,12H2,1-3H3/t13-/m0/s1
InChIKeyPFTBLQBJSNIENL-ZDUSSCGKSA-N
MW409.40 g/mol
LogP3.14
Rot. Bonds8

About [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-(4-cyanophenoxy)propanoate

[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-(4-cyanophenoxy)propanoate (PubChem CID 9487222) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-(4-cyanophenoxy)propanoate
PubChem CID9487222
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-(4-cyanophenoxy)propanoate
SMILESCOc1ccc(-c2noc(COC(=O)[C@H](C)Oc3ccc(C#N)cc3)n2)cc1OC
InChIInChI=1S/C21H19N3O6/c1-13(29-16-7-4-14(11-22)5-8-16)21(25)28-12-19-23-20(24-30-19)15-6-9-17(26-2)18(10-15)27-3/h4-10,13H,12H2,1-3H3/t13-/m0/s1
InChIKeyPFTBLQBJSNIENL-ZDUSSCGKSA-N
XLogP3.14
TPSA116.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-(4-cyanophenoxy)propanoate with MolForge

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Related Compounds

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 8857153
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7983612
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
(5-bromo-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 8510311
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678802
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyanobenzoate
CID 8018261
(2S)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenoxy)-N-propan-2-ylpropanamide
CID 40906015
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-cyanophenoxy)acetate
CID 8521349
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate
CID 29356006
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamido-2-phenylacetate
CID 55460149
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,4-dichlorophenoxy)propanoate
CID 55393660
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromobenzoate
CID 29170471

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-(4-cyanophenoxy)propanoate (CID 9487222) is [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-(4-cyanophenoxy)propanoate is COc1ccc(-c2noc(COC(=O)[C@H](C)Oc3ccc(C#N)cc3)n2)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-(4-cyanophenoxy)propanoate?
The InChIKey is PFTBLQBJSNIENL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-13(29-16-7-4-14(11-22)5-8-16)21(25)28-12-19-23-20(24-30-19)15-6-9-17(26-2)18(10-15)27-3/h4-10,13H,12H2,1-3H3/t13-/m0/s1.
What are the key properties of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-(4-cyanophenoxy)propanoate?
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-(4-cyanophenoxy)propanoate has a molecular weight of 409.40 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 9487222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).