methyl 4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate

C22H19ClFNO3 — CID 1208710

IUPACmethyl 4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1=Cc1c(F)cccc1Cl
InChIInChI=1S/C22H19ClFNO3/c1-14-20(22(27)28-2)17(13-16-18(23)9-6-10-19(16)24)21(26)25(14)12-11-15-7-4-3-5-8-15/h3-10,13H,11-12H2,1-2H3
InChIKeyZYGWBEZJERVNLP-UHFFFAOYSA-N
MW399.85 g/mol
LogP4.39
Rot. Bonds5

About methyl 4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate

methyl 4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate (PubChem CID 1208710) has the molecular formula C22H19ClFNO3 and a molecular weight of 399.85 g/mol. Its IUPAC name is methyl 4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
PubChem CID1208710
Molecular FormulaC22H19ClFNO3
Molecular Weight399.85 g/mol
Exact Mass399.10
IUPAC Namemethyl 4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1=Cc1c(F)cccc1Cl
InChIInChI=1S/C22H19ClFNO3/c1-14-20(22(27)28-2)17(13-16-18(23)9-6-10-19(16)24)21(26)25(14)12-11-15-7-4-3-5-8-15/h3-10,13H,11-12H2,1-2H3
InChIKeyZYGWBEZJERVNLP-UHFFFAOYSA-N
XLogP4.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 54.39
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

ethyl 6-[(2-chlorophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 86275517
methyl (4Z)-1-benzyl-4-(3-chlorobenzylidene)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 1922666
methyl (4Z)-4-(4-fluorobenzylidene)-2-methyl-5-oxo-1-(2-phenylethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 5293156
methyl (4Z)-4-(2,6-dichlorobenzylidene)-1-(2-methoxyethyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 2295061
methyl 1-cyclohexyl-4-(4-fluorobenzylidene)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 1725164
Methyl 3-[(2-chloro-6-fluorophenyl)methylene]-5-methyl-2-oxo-1-prop-2-enylazol ine-4-carboxylate
CID 2175824
methyl (4Z)-4-(4-fluorobenzylidene)-2-methyl-5-oxo-1-(prop-2-en-1-yl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 2298904
methyl (4Z)-4-(2-fluorobenzylidene)-2-methyl-5-oxo-1-(2-phenylethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 2300809
methyl (4Z)-4-(2-fluorobenzylidene)-2-methyl-1-(2-methylpropyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 2300890
methyl (4Z)-1-benzyl-4-(4-fluorobenzylidene)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 2301157
methyl 1-allyl-4-(2-fluorobenzylidene)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 5336472
methyl (4Z)-1-ethyl-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 5349613

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate (CID 1208710) is methyl 4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate is COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1=Cc1c(F)cccc1Cl.
What is the InChIKey of methyl 4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate?
The InChIKey is ZYGWBEZJERVNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFNO3/c1-14-20(22(27)28-2)17(13-16-18(23)9-6-10-19(16)24)21(26)25(14)12-11-15-7-4-3-5-8-15/h3-10,13H,11-12H2,1-2H3.
What are the key properties of methyl 4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate?
methyl 4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate has a molecular weight of 399.85 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 1208710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).