ethyl (5Z)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate

C14H13NO4 — CID 54686852

IUPACethyl (5Z)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccccc2)NC1=O
InChIInChI=1S/C14H13NO4/c1-2-19-14(18)11-12(16)10(15-13(11)17)8-9-6-4-3-5-7-9/h3-8,16H,2H2,1H3,(H,15,17)/b10-8-
InChIKeyBPPWOMMMGZECNL-NTMALXAHSA-N
MW259.26 g/mol
LogP1.53
Rot. Bonds3

About ethyl (5Z)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate

ethyl (5Z)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate (PubChem CID 54686852) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is ethyl (5Z)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate
PubChem CID54686852
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Nameethyl (5Z)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccccc2)NC1=O
InChIInChI=1S/C14H13NO4/c1-2-19-14(18)11-12(16)10(15-13(11)17)8-9-6-4-3-5-7-9/h3-8,16H,2H2,1H3,(H,15,17)/b10-8-
InChIKeyBPPWOMMMGZECNL-NTMALXAHSA-N
XLogP1.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl (5Z)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate 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

(1Z)-1-benzylidene-6-methyl-5H-furo[3,4-c]pyridine-3,4-dione
CID 155567586
(1Z)-1-[(3-fluorophenyl)methylidene]-6-methyl-5H-furo[3,4-c]pyridine-3,4-dione
CID 1826328
(1Z)-1-[(4-fluorophenyl)methylidene]-6-methyl-5H-furo[3,4-c]pyridine-3,4-dione
CID 5398431
Methyl (Z)-4-(((Z)-1-(hydroxymethyl)-2-phenyl-1-ethenyl) amino)-4-oxo-2-butenoate
CID 139587169
Methyl 4-[(3-hydroxy-1-phenylprop-1-en-2-yl)amino]-4-oxobut-2-enoate
CID 162877321
1-(3-Fluoro-benzylidene)-6-methyl-1H,5H-furo[3,4-c]pyridine-3,4-dione
CID 1826327
(1E)-1-(4-fluorobenzylidene)-6-methylfuro[3,4-c]pyridine-3,4(1H,5H)-dione
CID 6323747
(1E)-1-benzylidene-6-methyl-5H-furo[3,4-c]pyridine-3,4-dione
CID 177643036
ethyl 4-methyl-2-oxo-6-phenyl-1H-pyridine-3-carboxylate
CID 13837924
1-[(3-fluorophenyl)methylidene]-6-methyl-5H-furo[3,4-c]pyridine-3,4-dione
CID 536051
1-[(4-fluorophenyl)methylidene]-6-methyl-5H-furo[3,4-c]pyridine-3,4-dione
CID 728768
ethyl 6-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate
CID 71654902

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate (CID 54686852) is ethyl (5Z)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccccc2)NC1=O.
What is the InChIKey of ethyl (5Z)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate?
The InChIKey is BPPWOMMMGZECNL-NTMALXAHSA-N. The full InChI is InChI=1S/C14H13NO4/c1-2-19-14(18)11-12(16)10(15-13(11)17)8-9-6-4-3-5-7-9/h3-8,16H,2H2,1H3,(H,15,17)/b10-8-.
What are the key properties of ethyl (5Z)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate?
ethyl (5Z)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate has a molecular weight of 259.26 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate is sourced from PubChem (CID 54686852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).