(Z)-1-(1-benzylimidazol-4-yl)-4-ethoxy-3,4-dioxobut-1-en-1-olate

C16H15N2O4- — CID 140763076

IUPAC(Z)-1-(1-benzylimidazol-4-yl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
SMILESCCOC(=O)C(=O)/C=C(\[O-])c1cn(Cc2ccccc2)cn1
InChIInChI=1S/C16H16N2O4/c1-2-22-16(21)15(20)8-14(19)13-10-18(11-17-13)9-12-6-4-3-5-7-12/h3-8,10-11,19H,2,9H2,1H3/p-1/b14-8-
InChIKeyWDYLGGXGJOAFDP-ZSOIEALJSA-M
MW299.31 g/mol
LogP0.76
Rot. Bonds6

About (Z)-1-(1-benzylimidazol-4-yl)-4-ethoxy-3,4-dioxobut-1-en-1-olate

(Z)-1-(1-benzylimidazol-4-yl)-4-ethoxy-3,4-dioxobut-1-en-1-olate (PubChem CID 140763076) has the molecular formula C16H15N2O4- and a molecular weight of 299.31 g/mol. Its IUPAC name is (Z)-1-(1-benzylimidazol-4-yl)-4-ethoxy-3,4-dioxobut-1-en-1-olate.

Molecular Properties

Compound Name(Z)-1-(1-benzylimidazol-4-yl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
PubChem CID140763076
Molecular FormulaC16H15N2O4-
Molecular Weight299.31 g/mol
Exact Mass299.10
IUPAC Name(Z)-1-(1-benzylimidazol-4-yl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
SMILESCCOC(=O)C(=O)/C=C(\[O-])c1cn(Cc2ccccc2)cn1
InChIInChI=1S/C16H16N2O4/c1-2-22-16(21)15(20)8-14(19)13-10-18(11-17-13)9-12-6-4-3-5-7-12/h3-8,10-11,19H,2,9H2,1H3/p-1/b14-8-
InChIKeyWDYLGGXGJOAFDP-ZSOIEALJSA-M
XLogP0.76
TPSA84.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-1-(1-benzylimidazol-4-yl)-4-ethoxy-3,4-dioxobut-1-en-1-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

1-(1-benzylimidazol-4-yl)propan-1-one
CID 167005039
ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
CID 20846074
ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165
lithium (Z)-1-(2-chloro-4-pyridinyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 140670995
1-[(4-aminophenyl)methyl]imidazole-4-carboxylic acid
CID 97032468
1-benzyl-4-[1-(3,5-dimethylphenyl)ethenyl]imidazole
CID 174750124
methyl (2R)-3-(1-benzylimidazol-4-yl)-2-[ethoxycarbonyl(ethyl)amino]propanoate
CID 23660208
1-[(4-sulfamoylphenyl)methyl]imidazole-4-carboxylic acid
CID 114203651
[(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] tert-butyl carbonate
CID 11990194
[(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] prop-2-ynoate
CID 53360015
methyl (2S)-3-(1-benzylimidazol-4-yl)-2-(ethylamino)propanoate
CID 70857209
ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate
CID 135308878

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(1-benzylimidazol-4-yl)-4-ethoxy-3,4-dioxobut-1-en-1-olate?
The IUPAC name of (Z)-1-(1-benzylimidazol-4-yl)-4-ethoxy-3,4-dioxobut-1-en-1-olate (CID 140763076) is (Z)-1-(1-benzylimidazol-4-yl)-4-ethoxy-3,4-dioxobut-1-en-1-olate.
What is the SMILES notation for (Z)-1-(1-benzylimidazol-4-yl)-4-ethoxy-3,4-dioxobut-1-en-1-olate?
The canonical SMILES for (Z)-1-(1-benzylimidazol-4-yl)-4-ethoxy-3,4-dioxobut-1-en-1-olate is CCOC(=O)C(=O)/C=C(\[O-])c1cn(Cc2ccccc2)cn1.
What is the InChIKey of (Z)-1-(1-benzylimidazol-4-yl)-4-ethoxy-3,4-dioxobut-1-en-1-olate?
The InChIKey is WDYLGGXGJOAFDP-ZSOIEALJSA-M. The full InChI is InChI=1S/C16H16N2O4/c1-2-22-16(21)15(20)8-14(19)13-10-18(11-17-13)9-12-6-4-3-5-7-12/h3-8,10-11,19H,2,9H2,1H3/p-1/b14-8-.
What are the key properties of (Z)-1-(1-benzylimidazol-4-yl)-4-ethoxy-3,4-dioxobut-1-en-1-olate?
(Z)-1-(1-benzylimidazol-4-yl)-4-ethoxy-3,4-dioxobut-1-en-1-olate has a molecular weight of 299.31 g/mol, XLogP of 0.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1-benzylimidazol-4-yl)-4-ethoxy-3,4-dioxobut-1-en-1-olate is sourced from PubChem (CID 140763076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).