methyl (4E)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate

C14H12ClNO3 — CID 92861116

IUPACmethyl (4E)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)/C1=C/c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO3/c1-8-12(14(18)19-2)11(13(17)16-8)7-9-3-5-10(15)6-4-9/h3-7H,1-2H3,(H,16,17)/b11-7+
InChIKeyXWEGQRIGGWMDJQ-YRNVUSSQSA-N
MW277.71 g/mol
LogP2.30
Rot. Bonds2

About methyl (4E)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate

methyl (4E)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate (PubChem CID 92861116) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is methyl (4E)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4E)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
PubChem CID92861116
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Namemethyl (4E)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)/C1=C/c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO3/c1-8-12(14(18)19-2)11(13(17)16-8)7-9-3-5-10(15)6-4-9/h3-7H,1-2H3,(H,16,17)/b11-7+
InChIKeyXWEGQRIGGWMDJQ-YRNVUSSQSA-N
XLogP2.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
CID 694644
methyl 4-[(3-bromophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
CID 715828
methyl 4-[(4-chlorophenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 885248
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 6002099
methyl 4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate
CID 1356621
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-1-cyclopentyl-2-methyl-5-oxopyrrole-3-carboxylate
CID 5426002
methyl (4Z)-1-[(2S)-butan-2-yl]-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126022883
methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate
CID 126008556
methyl 4-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]benzoate
CID 34883798
CID 24871061
CID 24871061
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94847053
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126390223

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl (4E)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate (CID 92861116) is methyl (4E)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4E)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl (4E)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate is COC(=O)C1=C(C)NC(=O)/C1=C/c1ccc(Cl)cc1.
What is the InChIKey of methyl (4E)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate?
The InChIKey is XWEGQRIGGWMDJQ-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H12ClNO3/c1-8-12(14(18)19-2)11(13(17)16-8)7-9-3-5-10(15)6-4-9/h3-7H,1-2H3,(H,16,17)/b11-7+.
What are the key properties of methyl (4E)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate?
methyl (4E)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate has a molecular weight of 277.71 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 92861116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).