4-[(Z)-2-ethoxycarbonyl-3-oxobut-1-enyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate

C16H16N2O5 — CID 177464654

IUPAC4-[(Z)-2-ethoxycarbonyl-3-oxobut-1-enyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
SMILESCCOC(=O)/C(=C\c1c([O-])on[n+]1-c1ccc(C)cc1)C(C)=O
InChIInChI=1S/C16H16N2O5/c1-4-22-15(20)13(11(3)19)9-14-16(21)23-17-18(14)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3
InChIKeyRUUVADZKSDCPGW-UHFFFAOYSA-N
MW316.31 g/mol
LogP0.87
Rot. Bonds5

About 4-[(Z)-2-ethoxycarbonyl-3-oxobut-1-enyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate

4-[(Z)-2-ethoxycarbonyl-3-oxobut-1-enyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate (PubChem CID 177464654) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is 4-[(Z)-2-ethoxycarbonyl-3-oxobut-1-enyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[(Z)-2-ethoxycarbonyl-3-oxobut-1-enyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
PubChem CID177464654
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name4-[(Z)-2-ethoxycarbonyl-3-oxobut-1-enyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
SMILESCCOC(=O)/C(=C\c1c([O-])on[n+]1-c1ccc(C)cc1)C(C)=O
InChIInChI=1S/C16H16N2O5/c1-4-22-15(20)13(11(3)19)9-14-16(21)23-17-18(14)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3
InChIKeyRUUVADZKSDCPGW-UHFFFAOYSA-N
XLogP0.87
TPSA96.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[(Z)-2-ethoxycarbonyl-3-oxobut-1-enyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-acetyl-3-oxobut-1-enyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 177393926
4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-ethoxyphenyl)oxadiazol-3-ium-5-olate
CID 5252395
diethyl 2-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]propanedioate
CID 177387475
ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate
CID 124860982
diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate
CID 139668772
ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
CID 5388614
4-(5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 72725593
ethyl (2Z)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate
CID 69182054
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
ethyl (2Z)-2-[(3-fluorophenyl)methylidene]-3-oxobutanoate
CID 5388615
ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate
CID 154127771

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-ethoxycarbonyl-3-oxobut-1-enyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[(Z)-2-ethoxycarbonyl-3-oxobut-1-enyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate (CID 177464654) is 4-[(Z)-2-ethoxycarbonyl-3-oxobut-1-enyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[(Z)-2-ethoxycarbonyl-3-oxobut-1-enyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[(Z)-2-ethoxycarbonyl-3-oxobut-1-enyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate is CCOC(=O)/C(=C\c1c([O-])on[n+]1-c1ccc(C)cc1)C(C)=O.
What is the InChIKey of 4-[(Z)-2-ethoxycarbonyl-3-oxobut-1-enyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is RUUVADZKSDCPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-4-22-15(20)13(11(3)19)9-14-16(21)23-17-18(14)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3.
What are the key properties of 4-[(Z)-2-ethoxycarbonyl-3-oxobut-1-enyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
4-[(Z)-2-ethoxycarbonyl-3-oxobut-1-enyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 316.31 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-ethoxycarbonyl-3-oxobut-1-enyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 177464654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).