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

C20H19NO6 — CID 94847036

IUPACmethyl (4Z)-1-(furan-2-ylmethyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1cccc(OC)c1O
InChIInChI=1S/C20H19NO6/c1-12-17(20(24)26-3)15(10-13-6-4-8-16(25-2)18(13)22)19(23)21(12)11-14-7-5-9-27-14/h4-10,22H,11H2,1-3H3/b15-10-
InChIKeyJTPSMCPVLBRGLM-GDNBJRDFSA-N
MW369.37 g/mol
LogP2.87
Rot. Bonds5

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

methyl (4Z)-1-(furan-2-ylmethyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 94847036) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is methyl (4Z)-1-(furan-2-ylmethyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-(furan-2-ylmethyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID94847036
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Namemethyl (4Z)-1-(furan-2-ylmethyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1cccc(OC)c1O
InChIInChI=1S/C20H19NO6/c1-12-17(20(24)26-3)15(10-13-6-4-8-16(25-2)18(13)22)19(23)21(12)11-14-7-5-9-27-14/h4-10,22H,11H2,1-3H3/b15-10-
InChIKeyJTPSMCPVLBRGLM-GDNBJRDFSA-N
XLogP2.87
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(furan-2-ylmethyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-(furan-2-ylmethyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 94847036) is methyl (4Z)-1-(furan-2-ylmethyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-(furan-2-ylmethyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-(furan-2-ylmethyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1cccc(OC)c1O.
What is the InChIKey of methyl (4Z)-1-(furan-2-ylmethyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is JTPSMCPVLBRGLM-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H19NO6/c1-12-17(20(24)26-3)15(10-13-6-4-8-16(25-2)18(13)22)19(23)21(12)11-14-7-5-9-27-14/h4-10,22H,11H2,1-3H3/b15-10-.
What are the key properties of methyl (4Z)-1-(furan-2-ylmethyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-1-(furan-2-ylmethyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 369.37 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-(furan-2-ylmethyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 94847036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).