methyl (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate

C21H15BrF3NO3 — CID 126387687

IUPACmethyl (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(C(F)(F)F)cc2)C(=O)/C1=C\c1ccc(Br)cc1
InChIInChI=1S/C21H15BrF3NO3/c1-12-18(20(28)29-2)17(11-13-3-7-15(22)8-4-13)19(27)26(12)16-9-5-14(6-10-16)21(23,24)25/h3-11H,1-2H3/b17-11-
InChIKeyRQOYDOODFIHZGA-BOPFTXTBSA-N
MW466.25 g/mol
LogP5.35
Rot. Bonds3

About methyl (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate

methyl (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate (PubChem CID 126387687) has the molecular formula C21H15BrF3NO3 and a molecular weight of 466.25 g/mol. Its IUPAC name is methyl (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
PubChem CID126387687
Molecular FormulaC21H15BrF3NO3
Molecular Weight466.25 g/mol
Exact Mass465.02
IUPAC Namemethyl (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(C(F)(F)F)cc2)C(=O)/C1=C\c1ccc(Br)cc1
InChIInChI=1S/C21H15BrF3NO3/c1-12-18(20(28)29-2)17(11-13-3-7-15(22)8-4-13)19(27)26(12)16-9-5-14(6-10-16)21(23,24)25/h3-11H,1-2H3/b17-11-
InChIKeyRQOYDOODFIHZGA-BOPFTXTBSA-N
XLogP5.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.25
LogP ≤ 55.35
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 (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126390223
methyl (4Z)-1-(3-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94863403
methyl 4-[(4-bromophenyl)methylidene]-1-(4-butylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 3997089
methyl 4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 1001590
ethyl 1-(4-bromophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1274827
methyl 1-(4-carbamoylphenyl)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3627780
methyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94863401
4-[(Z)-[1-(3-bromophenyl)-4-methoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 2282768
methyl (4Z)-1-(4-bromophenyl)-2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-5-oxopyrrole-3-carboxylate
CID 126007138
methyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4601228
methyl (4Z)-1-(4-fluorophenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2270389
methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate
CID 126008556

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate (CID 126387687) is methyl (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(C(F)(F)F)cc2)C(=O)/C1=C\c1ccc(Br)cc1.
What is the InChIKey of methyl (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
The InChIKey is RQOYDOODFIHZGA-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H15BrF3NO3/c1-12-18(20(28)29-2)17(11-13-3-7-15(22)8-4-13)19(27)26(12)16-9-5-14(6-10-16)21(23,24)25/h3-11H,1-2H3/b17-11-.
What are the key properties of methyl (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
methyl (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate has a molecular weight of 466.25 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate is sourced from PubChem (CID 126387687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).