[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

C21H19N3O6 — CID 8665066

IUPAC[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc(OC)c1
InChIInChI=1S/C21H19N3O6/c1-27-16-10-14(11-17(12-16)28-2)8-9-19(26)29-13-18(25)22-21-24-23-20(30-21)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,22,24,25)/b9-8+
InChIKeyWHIHSAFPTYFEMX-CMDGGOBGSA-N
MW409.40 g/mol
LogP2.95
Rot. Bonds8

About [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 8665066) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID8665066
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc(OC)c1
InChIInChI=1S/C21H19N3O6/c1-27-16-10-14(11-17(12-16)28-2)8-9-19(26)29-13-18(25)22-21-24-23-20(30-21)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,22,24,25)/b9-8+
InChIKeyWHIHSAFPTYFEMX-CMDGGOBGSA-N
XLogP2.95
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 3-phenylprop-2-enoate
CID 71953493
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022288
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-(4-methoxyphenoxy)acetate
CID 7846670
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 3,3-dimethylbutanoate
CID 7950761
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-methylpropanoate
CID 7782402
[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664810
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7555043
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186852
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7726729
N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-phenoxypropanamide
CID 4075839
[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664840
methyl 4-[[2-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 8664881

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (CID 8665066) is [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc(OC)c1.
What is the InChIKey of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is WHIHSAFPTYFEMX-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-27-16-10-14(11-17(12-16)28-2)8-9-19(26)29-13-18(25)22-21-24-23-20(30-21)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,22,24,25)/b9-8+.
What are the key properties of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 409.40 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8665066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).