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

C16H17NO3 — CID 750569

IUPACmethyl (4Z)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
SMILESCCc1ccc(/C=C2\C(=O)NC(C)=C2C(=O)OC)cc1
InChIInChI=1S/C16H17NO3/c1-4-11-5-7-12(8-6-11)9-13-14(16(19)20-3)10(2)17-15(13)18/h5-9H,4H2,1-3H3,(H,17,18)/b13-9-
InChIKeyFYAPJWAHGGOUBB-LCYFTJDESA-N
MW271.32 g/mol
LogP2.21
Rot. Bonds3

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

methyl (4Z)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate (PubChem CID 750569) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl (4Z)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
PubChem CID750569
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl (4Z)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
SMILESCCc1ccc(/C=C2\C(=O)NC(C)=C2C(=O)OC)cc1
InChIInChI=1S/C16H17NO3/c1-4-11-5-7-12(8-6-11)9-13-14(16(19)20-3)10(2)17-15(13)18/h5-9H,4H2,1-3H3,(H,17,18)/b13-9-
InChIKeyFYAPJWAHGGOUBB-LCYFTJDESA-N
XLogP2.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.21
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 (4Z)-4-benzylidene-2-methyl-5-oxo-1-(prop-2-en-1-yl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 5340272
ethyl 2-methyl-5-[(4-methylphenyl)methyl]-6-oxo-1H-pyridine-3-carboxylate
CID 70690900
ethyl 5-benzyl-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 70688817
methyl 5-benzyl-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 70690901
2-Pyrroline-3-carboxylic acid, 4-(4-chlorobenzylidene)-2-methyl-5-oxo-, methyl ester
CID 5287052
methyl (4Z)-2-methyl-4-(4-methylbenzylidene)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 815273
methyl (4Z)-4-benzylidene-1,2-dimethyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 1737454
methyl (4Z)-4-[4-(methoxycarbonyl)benzylidene]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 5287206
methyl (4Z)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 5396817
1H-Pyrrole-3-carboxylic acid, 4,5-dihydro-5-oxo-2-phenyl-, ethyl ester
CID 11183841
2-(4-Tolyl)-3-ethoxycarbonyl-2-pyrroline-5-on
CID 69603111
methyl (4Z)-4-(4-fluorobenzylidene)-2-methyl-5-oxo-1-(prop-2-en-1-yl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 2298904

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate (CID 750569) is methyl (4Z)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate is CCc1ccc(/C=C2\C(=O)NC(C)=C2C(=O)OC)cc1.
What is the InChIKey of methyl (4Z)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate?
The InChIKey is FYAPJWAHGGOUBB-LCYFTJDESA-N. The full InChI is InChI=1S/C16H17NO3/c1-4-11-5-7-12(8-6-11)9-13-14(16(19)20-3)10(2)17-15(13)18/h5-9H,4H2,1-3H3,(H,17,18)/b13-9-.
What are the key properties of methyl (4Z)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate?
methyl (4Z)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 750569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).