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

C19H16BrNO5 — CID 21373241

IUPACmethyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1cc(Br)ccc1O
InChIInChI=1S/C19H16BrNO5/c1-11-17(19(24)25-2)15(9-12-8-13(20)5-6-16(12)22)18(23)21(11)10-14-4-3-7-26-14/h3-9,22H,10H2,1-2H3/b15-9-
InChIKeyIISHVBYHEROHGO-DHDCSXOGSA-N
MW418.24 g/mol
LogP3.62
Rot. Bonds4

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

methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 21373241) has the molecular formula C19H16BrNO5 and a molecular weight of 418.24 g/mol. Its IUPAC name is methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID21373241
Molecular FormulaC19H16BrNO5
Molecular Weight418.24 g/mol
Exact Mass417.02
IUPAC Namemethyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1cc(Br)ccc1O
InChIInChI=1S/C19H16BrNO5/c1-11-17(19(24)25-2)15(9-12-8-13(20)5-6-16(12)22)18(23)21(11)10-14-4-3-7-26-14/h3-9,22H,10H2,1-2H3/b15-9-
InChIKeyIISHVBYHEROHGO-DHDCSXOGSA-N
XLogP3.62
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 21373241) is methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1cc(Br)ccc1O.
What is the InChIKey of methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is IISHVBYHEROHGO-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H16BrNO5/c1-11-17(19(24)25-2)15(9-12-8-13(20)5-6-16(12)22)18(23)21(11)10-14-4-3-7-26-14/h3-9,22H,10H2,1-2H3/b15-9-.
What are the key properties of methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 418.24 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 21373241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).