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

C21H20N2O5 — CID 7850496

IUPAC[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)OCc1nc(-c2cccc(OC)c2)no1
InChIInChI=1S/C21H20N2O5/c1-3-26-18-10-5-4-7-15(18)11-12-20(24)27-14-19-22-21(23-28-19)16-8-6-9-17(13-16)25-2/h4-13H,3,14H2,1-2H3/b12-11+
InChIKeyMQJMBUMACWEVEK-VAWYXSNFSA-N
MW380.40 g/mol
LogP3.90
Rot. Bonds8

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

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate (PubChem CID 7850496) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate
PubChem CID7850496
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)OCc1nc(-c2cccc(OC)c2)no1
InChIInChI=1S/C21H20N2O5/c1-3-26-18-10-5-4-7-15(18)11-12-20(24)27-14-19-22-21(23-28-19)16-8-6-9-17(13-16)25-2/h4-13H,3,14H2,1-2H3/b12-11+
InChIKeyMQJMBUMACWEVEK-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-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 9487673
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8607117
[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 3-(2-methylphenoxy)propanoate
CID 55316530
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 55508676
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 42318158
1-[3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]ethanone
CID 112787991
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 32765448
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-pyridin-2-ylprop-2-enoate
CID 55739685
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 8860099
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067203
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
CID 8017406

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate (CID 7850496) is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate is CCOc1ccccc1/C=C/C(=O)OCc1nc(-c2cccc(OC)c2)no1.
What is the InChIKey of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The InChIKey is MQJMBUMACWEVEK-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-26-18-10-5-4-7-15(18)11-12-20(24)27-14-19-22-21(23-28-19)16-8-6-9-17(13-16)25-2/h4-13H,3,14H2,1-2H3/b12-11+.
What are the key properties of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate?
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)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-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7850496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).