ethyl (5E)-5-[(3-hydroxyphenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate

C15H15NO4 — CID 6949744

IUPACethyl (5E)-5-[(3-hydroxyphenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1C(=O)/C(=C\c2cccc(O)c2)N=C1C
InChIInChI=1S/C15H15NO4/c1-3-20-15(19)13-9(2)16-12(14(13)18)8-10-5-4-6-11(17)7-10/h4-8,13,17H,3H2,1-2H3/b12-8+
InChIKeyNUTLMVMDWYZSGC-XYOKQWHBSA-N
MW273.29 g/mol
LogP1.96
Rot. Bonds3

About ethyl (5E)-5-[(3-hydroxyphenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate

ethyl (5E)-5-[(3-hydroxyphenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate (PubChem CID 6949744) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is ethyl (5E)-5-[(3-hydroxyphenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-5-[(3-hydroxyphenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate
PubChem CID6949744
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Nameethyl (5E)-5-[(3-hydroxyphenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1C(=O)/C(=C\c2cccc(O)c2)N=C1C
InChIInChI=1S/C15H15NO4/c1-3-20-15(19)13-9(2)16-12(14(13)18)8-10-5-4-6-11(17)7-10/h4-8,13,17H,3H2,1-2H3/b12-8+
InChIKeyNUTLMVMDWYZSGC-XYOKQWHBSA-N
XLogP1.96
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 7257947
ethyl (5E)-5-[(2,4-dichlorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate
CID 6922328
ethyl (5E)-2-methyl-4-oxo-5-(piperidin-1-ylmethylidene)-3H-pyrrole-3-carboxylate
CID 7203811
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CID 144863890
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CID 2871542
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CID 102102570
ethyl N-[(E)-(3-hydroxyphenyl)methylideneamino]carbamate
CID 6861610
ethyl 4-(3-hydroxy-N-methylanilino)-4-oxobutanoate
CID 107734000
ethyl (2Z)-5-(4-bromophenyl)-2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6268597

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-5-[(3-hydroxyphenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate?
The IUPAC name of ethyl (5E)-5-[(3-hydroxyphenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate (CID 6949744) is ethyl (5E)-5-[(3-hydroxyphenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (5E)-5-[(3-hydroxyphenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl (5E)-5-[(3-hydroxyphenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate is CCOC(=O)C1C(=O)/C(=C\c2cccc(O)c2)N=C1C.
What is the InChIKey of ethyl (5E)-5-[(3-hydroxyphenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate?
The InChIKey is NUTLMVMDWYZSGC-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H15NO4/c1-3-20-15(19)13-9(2)16-12(14(13)18)8-10-5-4-6-11(17)7-10/h4-8,13,17H,3H2,1-2H3/b12-8+.
What are the key properties of ethyl (5E)-5-[(3-hydroxyphenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate?
ethyl (5E)-5-[(3-hydroxyphenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate has a molecular weight of 273.29 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-5-[(3-hydroxyphenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate is sourced from PubChem (CID 6949744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).