[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

C22H22N2O5 — CID 42318158

IUPAC[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCc2nc(-c3ccc(C)cc3)no2)cc1OC
InChIInChI=1S/C22H22N2O5/c1-4-27-18-11-7-16(13-19(18)26-3)8-12-21(25)28-14-20-23-22(24-29-20)17-9-5-15(2)6-10-17/h5-13H,4,14H2,1-3H3/b12-8+
InChIKeyYNENIBKGFWISGO-XYOKQWHBSA-N
MW394.43 g/mol
LogP4.21
Rot. Bonds8

About [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 42318158) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID42318158
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCc2nc(-c3ccc(C)cc3)no2)cc1OC
InChIInChI=1S/C22H22N2O5/c1-4-27-18-11-7-16(13-19(18)26-3)8-12-21(25)28-14-20-23-22(24-29-20)17-9-5-15(2)6-10-17/h5-13H,4,14H2,1-3H3/b12-8+
InChIKeyYNENIBKGFWISGO-XYOKQWHBSA-N
XLogP4.21
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42986111
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 29399985
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516071
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 9487673
3-ethoxy-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
CID 30029294
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 16596084
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850496
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665460
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8607117
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654255
quinolin-8-ylmethyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 24577220
(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253477

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (CID 42318158) is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)OCc2nc(-c3ccc(C)cc3)no2)cc1OC.
What is the InChIKey of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is YNENIBKGFWISGO-XYOKQWHBSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-4-27-18-11-7-16(13-19(18)26-3)8-12-21(25)28-14-20-23-22(24-29-20)17-9-5-15(2)6-10-17/h5-13H,4,14H2,1-3H3/b12-8+.
What are the key properties of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 394.43 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 42318158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).