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

C23H22N4O4 — CID 16600316

IUPAC[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCCOc1ccccc1-c1noc(COC(=O)/C(C#N)=C/c2ccc(N(C)C)cc2)n1
InChIInChI=1S/C23H22N4O4/c1-4-29-20-8-6-5-7-19(20)22-25-21(31-26-22)15-30-23(28)17(14-24)13-16-9-11-18(12-10-16)27(2)3/h5-13H,4,15H2,1-3H3/b17-13+
InChIKeyKZFNNPIOJPBAAJ-GHRIWEEISA-N
MW418.45 g/mol
LogP3.85
Rot. Bonds8

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

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (PubChem CID 16600316) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
PubChem CID16600316
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCCOc1ccccc1-c1noc(COC(=O)/C(C#N)=C/c2ccc(N(C)C)cc2)n1
InChIInChI=1S/C23H22N4O4/c1-4-29-20-8-6-5-7-19(20)22-25-21(31-26-22)15-30-23(28)17(14-24)13-16-9-11-18(12-10-16)27(2)3/h5-13H,4,15H2,1-3H3/b17-13+
InChIKeyKZFNNPIOJPBAAJ-GHRIWEEISA-N
XLogP3.85
TPSA101.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884730
phenacyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 8809122
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 16597218
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 8809132
(2-cyanophenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884747
[2-(2-ethylanilino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990594
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate
CID 16596052
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 9,10-dioxoanthracene-1-carboxylate
CID 16595659
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
CID 41296954
2-(2-propoxyethoxy)ethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 71078788
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-chlorophenyl)sulfanylacetate
CID 41404824
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-benzamidobutanoate
CID 55492956

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (CID 16600316) is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The canonical SMILES for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is CCOc1ccccc1-c1noc(COC(=O)/C(C#N)=C/c2ccc(N(C)C)cc2)n1.
What is the InChIKey of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The InChIKey is KZFNNPIOJPBAAJ-GHRIWEEISA-N. The full InChI is InChI=1S/C23H22N4O4/c1-4-29-20-8-6-5-7-19(20)22-25-21(31-26-22)15-30-23(28)17(14-24)13-16-9-11-18(12-10-16)27(2)3/h5-13H,4,15H2,1-3H3/b17-13+.
What are the key properties of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate has a molecular weight of 418.45 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 16600316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).