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

C22H22N2O6 — CID 9487673

IUPAC[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)OCc1nc(-c2ccc(OC)c(OC)c2)no1
InChIInChI=1S/C22H22N2O6/c1-4-28-17-8-6-5-7-15(17)10-12-21(25)29-14-20-23-22(24-30-20)16-9-11-18(26-2)19(13-16)27-3/h5-13H,4,14H2,1-3H3/b12-10+
InChIKeyDTKOBLATEODGGY-ZRDIBKRKSA-N
MW410.43 g/mol
LogP3.91
Rot. Bonds9

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

[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate (PubChem CID 9487673) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate
PubChem CID9487673
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)OCc1nc(-c2ccc(OC)c(OC)c2)no1
InChIInChI=1S/C22H22N2O6/c1-4-28-17-8-6-5-7-15(17)10-12-21(25)29-14-20-23-22(24-30-20)16-9-11-18(26-2)19(13-16)27-3/h5-13H,4,14H2,1-3H3/b12-10+
InChIKeyDTKOBLATEODGGY-ZRDIBKRKSA-N
XLogP3.91
TPSA92.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8607117
[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 3,4-dimethoxybenzoate
CID 40747862
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 16596084
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamido-2-phenylacetate
CID 55460149
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516071
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 46810129
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8567018
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromobenzoate
CID 29170471
[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

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate (CID 9487673) is [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate is CCOc1ccccc1/C=C/C(=O)OCc1nc(-c2ccc(OC)c(OC)c2)no1.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The InChIKey is DTKOBLATEODGGY-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-4-28-17-8-6-5-7-15(17)10-12-21(25)29-14-20-23-22(24-30-20)16-9-11-18(26-2)19(13-16)27-3/h5-13H,4,14H2,1-3H3/b12-10+.
What are the key properties of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate?
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate has a molecular weight of 410.43 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9487673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).