[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate

C20H20N2O4 — CID 34740429

IUPAC[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCc2nc(-c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C20H20N2O4/c1-14-3-8-16(9-4-14)20-21-18(26-22-20)13-25-19(23)12-7-15-5-10-17(24-2)11-6-15/h3-6,8-11H,7,12-13H2,1-2H3
InChIKeyHRIZQCXUBYLVSZ-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.73
Rot. Bonds7

About [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate (PubChem CID 34740429) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate
PubChem CID34740429
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCc2nc(-c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C20H20N2O4/c1-14-3-8-16(9-4-14)20-21-18(26-22-20)13-25-19(23)12-7-15-5-10-17(24-2)11-6-15/h3-6,8-11H,7,12-13H2,1-2H3
InChIKeyHRIZQCXUBYLVSZ-UHFFFAOYSA-N
XLogP3.73
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 8534566
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
CID 40745448
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 42988742
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-quinolin-2-ylpropanoate
CID 31648017
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(4-chlorophenyl)propanoate
CID 134031490
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 29350373
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-methoxyphenyl)sulfanylacetate
CID 8551423
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-methoxyphenyl)sulfanylacetate
CID 8925308
ethyl 2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474663
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 16580397
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-chlorophenyl)acetate
CID 39803357
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-phenylmethoxyphenoxy)acetate
CID 29364003

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate?
The IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate (CID 34740429) is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate?
The canonical SMILES for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate is COc1ccc(CCC(=O)OCc2nc(-c3ccc(C)cc3)no2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate?
The InChIKey is HRIZQCXUBYLVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-14-3-8-16(9-4-14)20-21-18(26-22-20)13-25-19(23)12-7-15-5-10-17(24-2)11-6-15/h3-6,8-11H,7,12-13H2,1-2H3.
What are the key properties of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate?
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate has a molecular weight of 352.39 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 34740429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).