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

C21H17Br2NO3 — CID 21369859

IUPACethyl (4Z)-1-(4-bromophenyl)-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccccc1Br
InChIInChI=1S/C21H17Br2NO3/c1-3-27-21(26)19-13(2)24(16-10-8-15(22)9-11-16)20(25)17(19)12-14-6-4-5-7-18(14)23/h4-12H,3H2,1-2H3/b17-12-
InChIKeyVGKYKJNJBVWVDG-ATVHPVEESA-N
MW491.18 g/mol
LogP5.48
Rot. Bonds4

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

ethyl (4Z)-1-(4-bromophenyl)-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 21369859) has the molecular formula C21H17Br2NO3 and a molecular weight of 491.18 g/mol. Its IUPAC name is ethyl (4Z)-1-(4-bromophenyl)-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4Z)-1-(4-bromophenyl)-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID21369859
Molecular FormulaC21H17Br2NO3
Molecular Weight491.18 g/mol
Exact Mass488.96
IUPAC Nameethyl (4Z)-1-(4-bromophenyl)-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccccc1Br
InChIInChI=1S/C21H17Br2NO3/c1-3-27-21(26)19-13(2)24(16-10-8-15(22)9-11-16)20(25)17(19)12-14-6-4-5-7-18(14)23/h4-12H,3H2,1-2H3/b17-12-
InChIKeyVGKYKJNJBVWVDG-ATVHPVEESA-N
XLogP5.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.18
LogP ≤ 55.48
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 ethyl (4Z)-1-(4-bromophenyl)-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of ethyl (4Z)-1-(4-bromophenyl)-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 21369859) is ethyl (4Z)-1-(4-bromophenyl)-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for ethyl (4Z)-1-(4-bromophenyl)-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for ethyl (4Z)-1-(4-bromophenyl)-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccccc1Br.
What is the InChIKey of ethyl (4Z)-1-(4-bromophenyl)-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is VGKYKJNJBVWVDG-ATVHPVEESA-N. The full InChI is InChI=1S/C21H17Br2NO3/c1-3-27-21(26)19-13(2)24(16-10-8-15(22)9-11-16)20(25)17(19)12-14-6-4-5-7-18(14)23/h4-12H,3H2,1-2H3/b17-12-.
What are the key properties of ethyl (4Z)-1-(4-bromophenyl)-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
ethyl (4Z)-1-(4-bromophenyl)-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 491.18 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z)-1-(4-bromophenyl)-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 21369859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).