ethyl (2E)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate

C14H15N3O5 — CID 99092485

IUPACethyl (2E)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate
SMILESCCOC(=O)/C(C(N)=O)=C1\NN=C(c2ccc(OC)cc2)O1
InChIInChI=1S/C14H15N3O5/c1-3-21-14(19)10(11(15)18)13-17-16-12(22-13)8-4-6-9(20-2)7-5-8/h4-7,17H,3H2,1-2H3,(H2,15,18)/b13-10+
InChIKeyUCAYLYGPOIAFNH-JLHYYAGUSA-N
MW305.29 g/mol
LogP0.24
Rot. Bonds5

About ethyl (2E)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate

ethyl (2E)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate (PubChem CID 99092485) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is ethyl (2E)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl (2E)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate
PubChem CID99092485
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Nameethyl (2E)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate
SMILESCCOC(=O)/C(C(N)=O)=C1\NN=C(c2ccc(OC)cc2)O1
InChIInChI=1S/C14H15N3O5/c1-3-21-14(19)10(11(15)18)13-17-16-12(22-13)8-4-6-9(20-2)7-5-8/h4-7,17H,3H2,1-2H3,(H2,15,18)/b13-10+
InChIKeyUCAYLYGPOIAFNH-JLHYYAGUSA-N
XLogP0.24
TPSA112.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate?
The IUPAC name of ethyl (2E)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate (CID 99092485) is ethyl (2E)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate.
What is the SMILES notation for ethyl (2E)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate?
The canonical SMILES for ethyl (2E)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate is CCOC(=O)/C(C(N)=O)=C1\NN=C(c2ccc(OC)cc2)O1.
What is the InChIKey of ethyl (2E)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate?
The InChIKey is UCAYLYGPOIAFNH-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-3-21-14(19)10(11(15)18)13-17-16-12(22-13)8-4-6-9(20-2)7-5-8/h4-7,17H,3H2,1-2H3,(H2,15,18)/b13-10+.
What are the key properties of ethyl (2E)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate?
ethyl (2E)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate has a molecular weight of 305.29 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate is sourced from PubChem (CID 99092485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).