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

C22H20FNO3 — CID 5293156

IUPACmethyl (4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C\c1ccc(F)cc1
InChIInChI=1S/C22H20FNO3/c1-15-20(22(26)27-2)19(14-17-8-10-18(23)11-9-17)21(25)24(15)13-12-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3/b19-14-
InChIKeyUHZZZHBSUPACER-RGEXLXHISA-N
MW365.40 g/mol
LogP3.74
Rot. Bonds5

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

methyl (4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate (PubChem CID 5293156) has the molecular formula C22H20FNO3 and a molecular weight of 365.40 g/mol. Its IUPAC name is methyl (4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
PubChem CID5293156
Molecular FormulaC22H20FNO3
Molecular Weight365.40 g/mol
Exact Mass365.14
IUPAC Namemethyl (4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C\c1ccc(F)cc1
InChIInChI=1S/C22H20FNO3/c1-15-20(22(26)27-2)19(14-17-8-10-18(23)11-9-17)21(25)24(15)13-12-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3/b19-14-
InChIKeyUHZZZHBSUPACER-RGEXLXHISA-N
XLogP3.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.74
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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Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate (CID 5293156) is methyl (4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate is COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C\c1ccc(F)cc1.
What is the InChIKey of methyl (4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate?
The InChIKey is UHZZZHBSUPACER-RGEXLXHISA-N. The full InChI is InChI=1S/C22H20FNO3/c1-15-20(22(26)27-2)19(14-17-8-10-18(23)11-9-17)21(25)24(15)13-12-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3/b19-14-.
What are the key properties of methyl (4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate?
methyl (4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate has a molecular weight of 365.40 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 5293156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).