4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-ethoxyphenyl)oxadiazol-3-ium-5-olate

C16H15N3O5 — CID 5252395

IUPAC4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-ethoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCCOC(=O)C(C#N)=Cc1c([O-])on[n+]1-c1ccc(OCC)cc1
InChIInChI=1S/C16H15N3O5/c1-3-22-13-7-5-12(6-8-13)19-14(16(21)24-18-19)9-11(10-17)15(20)23-4-2/h5-9H,3-4H2,1-2H3
InChIKeySTFMCGKTBGYLRD-UHFFFAOYSA-N
MW329.31 g/mol
LogP0.89
Rot. Bonds6

About 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-ethoxyphenyl)oxadiazol-3-ium-5-olate

4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-ethoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 5252395) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-ethoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-ethoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID5252395
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-ethoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCCOC(=O)C(C#N)=Cc1c([O-])on[n+]1-c1ccc(OCC)cc1
InChIInChI=1S/C16H15N3O5/c1-3-22-13-7-5-12(6-8-13)19-14(16(21)24-18-19)9-11(10-17)15(20)23-4-2/h5-9H,3-4H2,1-2H3
InChIKeySTFMCGKTBGYLRD-UHFFFAOYSA-N
XLogP0.89
TPSA112.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 19176460
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
ethyl (E)-2-cyano-3-(3-methyl-2-pyridinyl)prop-2-enoate
CID 167037200
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
ethyl (E)-2-cyano-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)prop-2-enoate
CID 5387573
ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884730
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-ethoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-ethoxyphenyl)oxadiazol-3-ium-5-olate (CID 5252395) is 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-ethoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-ethoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-ethoxyphenyl)oxadiazol-3-ium-5-olate is CCOC(=O)C(C#N)=Cc1c([O-])on[n+]1-c1ccc(OCC)cc1.
What is the InChIKey of 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-ethoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is STFMCGKTBGYLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-3-22-13-7-5-12(6-8-13)19-14(16(21)24-18-19)9-11(10-17)15(20)23-4-2/h5-9H,3-4H2,1-2H3.
What are the key properties of 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-ethoxyphenyl)oxadiazol-3-ium-5-olate?
4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-ethoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 329.31 g/mol, XLogP of 0.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-ethoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 5252395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).