methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate

C22H20BrNO4 — CID 21373249

IUPACmethyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C\c1cc(Br)ccc1O
InChIInChI=1S/C22H20BrNO4/c1-14-20(22(27)28-2)18(13-16-12-17(23)8-9-19(16)25)21(26)24(14)11-10-15-6-4-3-5-7-15/h3-9,12-13,25H,10-11H2,1-2H3/b18-13-
InChIKeyTXBUDJUGKXPGHT-AQTBWJFISA-N
MW442.31 g/mol
LogP4.07
Rot. Bonds5

About methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate

methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate (PubChem CID 21373249) has the molecular formula C22H20BrNO4 and a molecular weight of 442.31 g/mol. Its IUPAC name is methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
PubChem CID21373249
Molecular FormulaC22H20BrNO4
Molecular Weight442.31 g/mol
Exact Mass441.06
IUPAC Namemethyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C\c1cc(Br)ccc1O
InChIInChI=1S/C22H20BrNO4/c1-14-20(22(27)28-2)18(13-16-12-17(23)8-9-19(16)25)21(26)24(14)11-10-15-6-4-3-5-7-15/h3-9,12-13,25H,10-11H2,1-2H3/b18-13-
InChIKeyTXBUDJUGKXPGHT-AQTBWJFISA-N
XLogP4.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 54.07
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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Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate (CID 21373249) is methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate is COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C\c1cc(Br)ccc1O.
What is the InChIKey of methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate?
The InChIKey is TXBUDJUGKXPGHT-AQTBWJFISA-N. The full InChI is InChI=1S/C22H20BrNO4/c1-14-20(22(27)28-2)18(13-16-12-17(23)8-9-19(16)25)21(26)24(14)11-10-15-6-4-3-5-7-15/h3-9,12-13,25H,10-11H2,1-2H3/b18-13-.
What are the key properties of methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate?
methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate has a molecular weight of 442.31 g/mol, XLogP of 4.07, 5 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]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 21373249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).