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

C21H18BrNO3 — CID 5294171

IUPACmethyl (4Z)-1-benzyl-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)/C1=C\c1ccccc1Br
InChIInChI=1S/C21H18BrNO3/c1-14-19(21(25)26-2)17(12-16-10-6-7-11-18(16)22)20(24)23(14)13-15-8-4-3-5-9-15/h3-12H,13H2,1-2H3/b17-12-
InChIKeyXETHLGGDMFRXEJ-ATVHPVEESA-N
MW412.28 g/mol
LogP4.32
Rot. Bonds4

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

methyl (4Z)-1-benzyl-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 5294171) has the molecular formula C21H18BrNO3 and a molecular weight of 412.28 g/mol. Its IUPAC name is methyl (4Z)-1-benzyl-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-benzyl-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID5294171
Molecular FormulaC21H18BrNO3
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Namemethyl (4Z)-1-benzyl-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)/C1=C\c1ccccc1Br
InChIInChI=1S/C21H18BrNO3/c1-14-19(21(25)26-2)17(12-16-10-6-7-11-18(16)22)20(24)23(14)13-15-8-4-3-5-9-15/h3-12H,13H2,1-2H3/b17-12-
InChIKeyXETHLGGDMFRXEJ-ATVHPVEESA-N
XLogP4.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 54.32
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)-1-benzyl-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-benzyl-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 5294171) is methyl (4Z)-1-benzyl-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-benzyl-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-benzyl-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)/C1=C\c1ccccc1Br.
What is the InChIKey of methyl (4Z)-1-benzyl-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is XETHLGGDMFRXEJ-ATVHPVEESA-N. The full InChI is InChI=1S/C21H18BrNO3/c1-14-19(21(25)26-2)17(12-16-10-6-7-11-18(16)22)20(24)23(14)13-15-8-4-3-5-9-15/h3-12H,13H2,1-2H3/b17-12-.
What are the key properties of methyl (4Z)-1-benzyl-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-1-benzyl-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 412.28 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-benzyl-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 5294171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).