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

C21H20N2O5 — CID 16596084

IUPAC[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1-c1noc(COC(=O)/C=C/c2cccc(OC)c2)n1
InChIInChI=1S/C21H20N2O5/c1-3-26-18-10-5-4-9-17(18)21-22-19(28-23-21)14-27-20(24)12-11-15-7-6-8-16(13-15)25-2/h4-13H,3,14H2,1-2H3/b12-11+
InChIKeyHURZMUUGAZPTQJ-VAWYXSNFSA-N
MW380.40 g/mol
LogP3.90
Rot. Bonds8

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

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 16596084) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID16596084
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1-c1noc(COC(=O)/C=C/c2cccc(OC)c2)n1
InChIInChI=1S/C21H20N2O5/c1-3-26-18-10-5-4-9-17(18)21-22-19(28-23-21)14-27-20(24)12-11-15-7-6-8-16(13-15)25-2/h4-13H,3,14H2,1-2H3/b12-11+
InChIKeyHURZMUUGAZPTQJ-VAWYXSNFSA-N
XLogP3.90
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.90
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-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850496
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 16961818
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 32765448
[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665468
[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 8601130
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 42318158
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 9487673
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 55508676
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
3-(2,4-dimethoxyphenyl)-5-[(2-ethoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 9353480
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665460
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 9384943

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 16596084) is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate is CCOc1ccccc1-c1noc(COC(=O)/C=C/c2cccc(OC)c2)n1.
What is the InChIKey of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is HURZMUUGAZPTQJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-26-18-10-5-4-9-17(18)21-22-19(28-23-21)14-27-20(24)12-11-15-7-6-8-16(13-15)25-2/h4-13H,3,14H2,1-2H3/b12-11+.
What are the key properties of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate?
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 380.40 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 16596084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).