methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate

C15H14BrNO4 — CID 21369790

IUPACmethyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)/C1=C\c1cc(Br)ccc1O
InChIInChI=1S/C15H14BrNO4/c1-8-13(15(20)21-3)11(14(19)17(8)2)7-9-6-10(16)4-5-12(9)18/h4-7,18H,1-3H3/b11-7-
InChIKeyWQUQCZMQOOHLDR-XFFZJAGNSA-N
MW352.18 g/mol
LogP2.46
Rot. Bonds2

About methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate

methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate (PubChem CID 21369790) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
PubChem CID21369790
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Namemethyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)/C1=C\c1cc(Br)ccc1O
InChIInChI=1S/C15H14BrNO4/c1-8-13(15(20)21-3)11(14(19)17(8)2)7-9-6-10(16)4-5-12(9)18/h4-7,18H,1-3H3/b11-7-
InChIKeyWQUQCZMQOOHLDR-XFFZJAGNSA-N
XLogP2.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(5-bromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373249
methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21373267
methyl 4-[(2,5-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 869302
methyl (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate
CID 5442787
methyl 4-[(4-chlorophenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 885248
methyl (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 98088195
methyl 4-(furan-2-ylmethylidene)-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 715798
methyl (4E)-4-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 999715
methyl (4Z)-1-(3-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94863403
methyl 1-(3-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3983598
methyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94863401
methyl (4Z)-1-(4-bromophenyl)-2-methyl-4-[(3-methylthiophen-2-yl)methylidene]-5-oxopyrrole-3-carboxylate
CID 126007138

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate (CID 21369790) is methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1cc(Br)ccc1O.
What is the InChIKey of methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate?
The InChIKey is WQUQCZMQOOHLDR-XFFZJAGNSA-N. The full InChI is InChI=1S/C15H14BrNO4/c1-8-13(15(20)21-3)11(14(19)17(8)2)7-9-6-10(16)4-5-12(9)18/h4-7,18H,1-3H3/b11-7-.
What are the key properties of methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate has a molecular weight of 352.18 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 21369790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).