methyl (4Z)-1-ethyl-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

C16H16FNO3 — CID 5349613

IUPACmethyl (4Z)-1-ethyl-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCN1C(=O)/C(=C\c2ccc(F)cc2)C(C(=O)OC)=C1C
InChIInChI=1S/C16H16FNO3/c1-4-18-10(2)14(16(20)21-3)13(15(18)19)9-11-5-7-12(17)8-6-11/h5-9H,4H2,1-3H3/b13-9-
InChIKeyLPHDFOJHKCNDHM-LCYFTJDESA-N
MW289.31 g/mol
LogP2.52
Rot. Bonds3

About methyl (4Z)-1-ethyl-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4Z)-1-ethyl-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 5349613) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is methyl (4Z)-1-ethyl-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-ethyl-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID5349613
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Namemethyl (4Z)-1-ethyl-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCN1C(=O)/C(=C\c2ccc(F)cc2)C(C(=O)OC)=C1C
InChIInChI=1S/C16H16FNO3/c1-4-18-10(2)14(16(20)21-3)13(15(18)19)9-11-5-7-12(17)8-6-11/h5-9H,4H2,1-3H3/b13-9-
InChIKeyLPHDFOJHKCNDHM-LCYFTJDESA-N
XLogP2.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
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 2-methyl-5-oxo-1-(2-phenylethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 744955
methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-(prop-2-en-1-yl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 5340272
ethyl 6-[(3-fluorophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 86275039
ethyl 6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 86275040
ethyl (4Z)-4-(2-fluorobenzylidene)-1-(2-methoxyethyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 1926527
methyl 2-methyl-1-(4-methylbenzyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 754865
methyl 2-methyl-5-oxo-1-(1-phenylethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 2953069
methyl (4Z)-4-(4-fluorobenzylidene)-2-methyl-5-oxo-1-(2-phenylethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 5293156
methyl (4Z)-4-(4-ethylbenzylidene)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 750569
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 4-benzylidene-2-methyl-5-oxo-1-(tetrahydro-2-furanylmethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 5337387

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-ethyl-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-ethyl-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 5349613) is methyl (4Z)-1-ethyl-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-ethyl-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-ethyl-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is CCN1C(=O)/C(=C\c2ccc(F)cc2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (4Z)-1-ethyl-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is LPHDFOJHKCNDHM-LCYFTJDESA-N. The full InChI is InChI=1S/C16H16FNO3/c1-4-18-10(2)14(16(20)21-3)13(15(18)19)9-11-5-7-12(17)8-6-11/h5-9H,4H2,1-3H3/b13-9-.
What are the key properties of methyl (4Z)-1-ethyl-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-1-ethyl-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 289.31 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-ethyl-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 5349613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).