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

C22H19N3O6 — CID 29399985

IUPAC[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1ccc(-c2noc(COC(=O)/C=C/c3ccc(OCC#N)c(OC)c3)n2)cc1
InChIInChI=1S/C22H19N3O6/c1-27-17-7-5-16(6-8-17)22-24-20(31-25-22)14-30-21(26)10-4-15-3-9-18(29-12-11-23)19(13-15)28-2/h3-10,13H,12,14H2,1-2H3/b10-4+
InChIKeyDGGFESMFCPURTF-ONNFQVAWSA-N
MW421.41 g/mol
LogP3.41
Rot. Bonds9

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

[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 29399985) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID29399985
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Name[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1ccc(-c2noc(COC(=O)/C=C/c3ccc(OCC#N)c(OC)c3)n2)cc1
InChIInChI=1S/C22H19N3O6/c1-27-17-7-5-16(6-8-17)22-24-20(31-25-22)14-30-21(26)10-4-15-3-9-18(29-12-11-23)19(13-15)28-2/h3-10,13H,12,14H2,1-2H3/b10-4+
InChIKeyDGGFESMFCPURTF-ONNFQVAWSA-N
XLogP3.41
TPSA116.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42986111
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 42318158
(4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18280499
(2-methoxy-5-methylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8949341
[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
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 32765448
(3,4-dimethylphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 9097158
(4-methylsulfanylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186785
(4-tert-butyl-2,6-dimethylphenyl)methyl 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 4212975
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
(2-bromo-4-fluorophenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42489201

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (CID 29399985) is [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is COc1ccc(-c2noc(COC(=O)/C=C/c3ccc(OCC#N)c(OC)c3)n2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is DGGFESMFCPURTF-ONNFQVAWSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-27-17-7-5-16(6-8-17)22-24-20(31-25-22)14-30-21(26)10-4-15-3-9-18(29-12-11-23)19(13-15)28-2/h3-10,13H,12,14H2,1-2H3/b10-4+.
What are the key properties of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 421.41 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 29399985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).