ethyl (5Z)-5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-oxopyrrole-3-carboxylate

C14H12ClNO4 — CID 54706230

IUPACethyl (5Z)-5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cccc(Cl)c2)NC1=O
InChIInChI=1S/C14H12ClNO4/c1-2-20-14(19)11-12(17)10(16-13(11)18)7-8-4-3-5-9(15)6-8/h3-7,17H,2H2,1H3,(H,16,18)/b10-7-
InChIKeyPODYBDMPQSNLJN-YFHOEESVSA-N
MW293.71 g/mol
LogP2.19
Rot. Bonds3

About ethyl (5Z)-5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-oxopyrrole-3-carboxylate

ethyl (5Z)-5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-oxopyrrole-3-carboxylate (PubChem CID 54706230) has the molecular formula C14H12ClNO4 and a molecular weight of 293.71 g/mol. Its IUPAC name is ethyl (5Z)-5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-oxopyrrole-3-carboxylate
PubChem CID54706230
Molecular FormulaC14H12ClNO4
Molecular Weight293.71 g/mol
Exact Mass293.05
IUPAC Nameethyl (5Z)-5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cccc(Cl)c2)NC1=O
InChIInChI=1S/C14H12ClNO4/c1-2-20-14(19)11-12(17)10(16-13(11)18)7-8-4-3-5-9(15)6-8/h3-7,17H,2H2,1H3,(H,16,18)/b10-7-
InChIKeyPODYBDMPQSNLJN-YFHOEESVSA-N
XLogP2.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate
CID 54686852
Methyl (5E)-5-benzylidene-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 54698081
ethyl 5-benzylidene-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 54712853
methyl 6-[(3-chlorophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylate
CID 69044250
ethyl 6-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate
CID 71654903
Ethyl 6-(4-chlorophenyl)-5-ethyl-1,2-dihydro-4-hydroxy-2-oxopyridine-3-carboxylate
CID 117953017
(1Z)-1-(2-chlorobenzylidene)-6-methylfuro[3,4-c]pyridine-3,4(1H,5H)-dione
CID 6324062
methyl (5E)-5-[(4-chlorophenyl)methylidene]-4-methoxy-2-oxopyrrole-3-carboxylate
CID 21785912
Methyl 5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate
CID 54679339
methyl 6-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate
CID 54692480
methyl (5Z)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate
CID 54696231
ethyl (5Z)-5-[(4-chlorophenyl)methylidene]-4-hydroxy-2-oxopyrrole-3-carboxylate
CID 54706229

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-oxopyrrole-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-oxopyrrole-3-carboxylate (CID 54706230) is ethyl (5Z)-5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-oxopyrrole-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-oxopyrrole-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cccc(Cl)c2)NC1=O.
What is the InChIKey of ethyl (5Z)-5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-oxopyrrole-3-carboxylate?
The InChIKey is PODYBDMPQSNLJN-YFHOEESVSA-N. The full InChI is InChI=1S/C14H12ClNO4/c1-2-20-14(19)11-12(17)10(16-13(11)18)7-8-4-3-5-9(15)6-8/h3-7,17H,2H2,1H3,(H,16,18)/b10-7-.
What are the key properties of ethyl (5Z)-5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-oxopyrrole-3-carboxylate?
ethyl (5Z)-5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-oxopyrrole-3-carboxylate has a molecular weight of 293.71 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-oxopyrrole-3-carboxylate is sourced from PubChem (CID 54706230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).