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

C20H15Br2NO3 — CID 94863403

IUPACmethyl (4Z)-1-(3-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(Br)cc1
InChIInChI=1S/C20H15Br2NO3/c1-12-18(20(25)26-2)17(10-13-6-8-14(21)9-7-13)19(24)23(12)16-5-3-4-15(22)11-16/h3-11H,1-2H3/b17-10-
InChIKeySTJUSUNTICJBBB-YVLHZVERSA-N
MW477.15 g/mol
LogP5.09
Rot. Bonds3

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

methyl (4Z)-1-(3-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 94863403) has the molecular formula C20H15Br2NO3 and a molecular weight of 477.15 g/mol. Its IUPAC name is methyl (4Z)-1-(3-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-(3-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID94863403
Molecular FormulaC20H15Br2NO3
Molecular Weight477.15 g/mol
Exact Mass474.94
IUPAC Namemethyl (4Z)-1-(3-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(Br)cc1
InChIInChI=1S/C20H15Br2NO3/c1-12-18(20(25)26-2)17(10-13-6-8-14(21)9-7-13)19(24)23(12)16-5-3-4-15(22)11-16/h3-11H,1-2H3/b17-10-
InChIKeySTJUSUNTICJBBB-YVLHZVERSA-N
XLogP5.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.15
LogP ≤ 55.09
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)-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-(3-bromophenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94863414
methyl 1-(3-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3983598
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 6084981
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-(3-chloro-4-methylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126024282
methyl (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126387687
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-(3-chloro-4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126318406
methyl (4Z)-1-(3-bromophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126023079
4-[[4-methoxycarbonyl-5-methyl-1-(3-methylphenyl)-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 985145
ethyl (4Z)-1-(4-bromophenyl)-4-[(3-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21211597
methyl 4-[(4-bromophenyl)methylidene]-1-(4-butylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 3997089

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-(3-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-(3-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 94863403) is methyl (4Z)-1-(3-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-(3-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-(3-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(Br)cc1.
What is the InChIKey of methyl (4Z)-1-(3-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is STJUSUNTICJBBB-YVLHZVERSA-N. The full InChI is InChI=1S/C20H15Br2NO3/c1-12-18(20(25)26-2)17(10-13-6-8-14(21)9-7-13)19(24)23(12)16-5-3-4-15(22)11-16/h3-11H,1-2H3/b17-10-.
What are the key properties of methyl (4Z)-1-(3-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-1-(3-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 477.15 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-(3-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 94863403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).