ethyl 3-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]propanoate

C24H25N3O4 — CID 67289199

IUPACethyl 3-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]propanoate
SMILESCCOC(=O)CCc1cccc(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)c1C
InChIInChI=1S/C24H25N3O4/c1-5-29-22(28)12-10-17-7-6-8-20(16(17)4)23-26-24(31-27-23)18-9-11-21(30-15(2)3)19(13-18)14-25/h6-9,11,13,15H,5,10,12H2,1-4H3
InChIKeyZNXQCANAUIOBDQ-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.87
Rot. Bonds8

About ethyl 3-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]propanoate

ethyl 3-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]propanoate (PubChem CID 67289199) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is ethyl 3-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]propanoate
PubChem CID67289199
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Nameethyl 3-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]propanoate
SMILESCCOC(=O)CCc1cccc(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)c1C
InChIInChI=1S/C24H25N3O4/c1-5-29-22(28)12-10-17-7-6-8-20(16(17)4)23-26-24(31-27-23)18-9-11-21(30-15(2)3)19(13-18)14-25/h6-9,11,13,15H,5,10,12H2,1-4H3
InChIKeyZNXQCANAUIOBDQ-UHFFFAOYSA-N
XLogP4.87
TPSA98.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]propanoate with MolForge

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Related Compounds

ethyl 3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]propanoate
CID 67288846
ethyl 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-7-yl]propanoate
CID 67286725
5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 144841043
tert-butyl 3-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate
CID 67025232
ethyl 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetate
CID 138703316
ethyl N-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylidene]carbamate
CID 163478378
5-[3-(1-oxo-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 142470713
5-[3-(3-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 67290606
5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile
CID 148962938
5-[3-(1-ethyl-1-hydroxy-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 156868777
[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl] 2-amino-3-hydroxybutanoate
CID 142470674
sodium 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
CID 66677146

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]propanoate?
The IUPAC name of ethyl 3-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]propanoate (CID 67289199) is ethyl 3-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]propanoate is CCOC(=O)CCc1cccc(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)c1C.
What is the InChIKey of ethyl 3-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]propanoate?
The InChIKey is ZNXQCANAUIOBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-5-29-22(28)12-10-17-7-6-8-20(16(17)4)23-26-24(31-27-23)18-9-11-21(30-15(2)3)19(13-18)14-25/h6-9,11,13,15H,5,10,12H2,1-4H3.
What are the key properties of ethyl 3-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]propanoate?
ethyl 3-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]propanoate has a molecular weight of 419.48 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]propanoate is sourced from PubChem (CID 67289199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).