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

C22H19N3O4 — CID 8884730

IUPAC[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)OCc2nc(-c3ccccc3C)no2)cc1
InChIInChI=1S/C22H19N3O4/c1-3-27-18-10-8-16(9-11-18)12-17(13-23)22(26)28-14-20-24-21(25-29-20)19-7-5-4-6-15(19)2/h4-12H,3,14H2,1-2H3/b17-12+
InChIKeyWAMMBKKWDFVGMW-SFQUDFHCSA-N
MW389.41 g/mol
LogP4.09
Rot. Bonds7

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

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 8884730) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID8884730
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)OCc2nc(-c3ccccc3C)no2)cc1
InChIInChI=1S/C22H19N3O4/c1-3-27-18-10-8-16(9-11-18)12-17(13-23)22(26)28-14-20-24-21(25-29-20)19-7-5-4-6-15(19)2/h4-12H,3,14H2,1-2H3/b17-12+
InChIKeyWAMMBKKWDFVGMW-SFQUDFHCSA-N
XLogP4.09
TPSA98.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 16600316
(3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 31047515
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-nitrophenoxy)acetate
CID 7769907
5-[(4-methoxyphenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 926660
5-[(4-bromophenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 7894242
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852536
4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid
CID 3819103
ethyl (E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
CID 24505445
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
(5-chloro-2-methoxyphenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8740163
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
[2-(4-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884482

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (CID 8884730) is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C(\C#N)C(=O)OCc2nc(-c3ccccc3C)no2)cc1.
What is the InChIKey of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is WAMMBKKWDFVGMW-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-3-27-18-10-8-16(9-11-18)12-17(13-23)22(26)28-14-20-24-21(25-29-20)19-7-5-4-6-15(19)2/h4-12H,3,14H2,1-2H3/b17-12+.
What are the key properties of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 389.41 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8884730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).