4-ethoxy-3-(oxomethylidene)-5-phenyl-1H-pyrrol-2-one

C13H11NO3 — CID 176545417

IUPAC4-ethoxy-3-(oxomethylidene)-5-phenyl-1H-pyrrol-2-one
SMILESCCOC1=C(c2ccccc2)NC(=O)C1=C=O
InChIInChI=1S/C13H11NO3/c1-2-17-12-10(8-15)13(16)14-11(12)9-6-4-3-5-7-9/h3-7H,2H2,1H3,(H,14,16)
InChIKeyLWXXSKPEYLJLHJ-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.28
Rot. Bonds3

About 4-ethoxy-3-(oxomethylidene)-5-phenyl-1H-pyrrol-2-one

4-ethoxy-3-(oxomethylidene)-5-phenyl-1H-pyrrol-2-one (PubChem CID 176545417) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is 4-ethoxy-3-(oxomethylidene)-5-phenyl-1H-pyrrol-2-one.

Molecular Properties

Compound Name4-ethoxy-3-(oxomethylidene)-5-phenyl-1H-pyrrol-2-one
PubChem CID176545417
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name4-ethoxy-3-(oxomethylidene)-5-phenyl-1H-pyrrol-2-one
SMILESCCOC1=C(c2ccccc2)NC(=O)C1=C=O
InChIInChI=1S/C13H11NO3/c1-2-17-12-10(8-15)13(16)14-11(12)9-6-4-3-5-7-9/h3-7H,2H2,1H3,(H,14,16)
InChIKeyLWXXSKPEYLJLHJ-UHFFFAOYSA-N
XLogP1.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[bis(methylsulfanyl)methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate
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3-ethoxy-4-(oxomethylidene)-1H-pyrazol-5-one
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1,1'-biphenyl;ethene;ethoxyethane
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(2-amino-3-ethoxy-4-methyl-5-phenylthiophen-1-ylidene)methanone
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6-ethoxy-2,3-diphenyl-1H-pyrido[2,3-b][1,4]thiazine
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1,1'-biphenyl;ethanol;ethoxyethane
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4-ethoxy-1,1-dioxo-2,5-diphenylthiophen-3-one
CID 12570199
ethyl 4-methyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 15011883
ethyl 4-ethyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 166450039
ethoxybenzene chloride
CID 21193593
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CID 175181234

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-(oxomethylidene)-5-phenyl-1H-pyrrol-2-one?
The IUPAC name of 4-ethoxy-3-(oxomethylidene)-5-phenyl-1H-pyrrol-2-one (CID 176545417) is 4-ethoxy-3-(oxomethylidene)-5-phenyl-1H-pyrrol-2-one.
What is the SMILES notation for 4-ethoxy-3-(oxomethylidene)-5-phenyl-1H-pyrrol-2-one?
The canonical SMILES for 4-ethoxy-3-(oxomethylidene)-5-phenyl-1H-pyrrol-2-one is CCOC1=C(c2ccccc2)NC(=O)C1=C=O.
What is the InChIKey of 4-ethoxy-3-(oxomethylidene)-5-phenyl-1H-pyrrol-2-one?
The InChIKey is LWXXSKPEYLJLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-2-17-12-10(8-15)13(16)14-11(12)9-6-4-3-5-7-9/h3-7H,2H2,1H3,(H,14,16).
What are the key properties of 4-ethoxy-3-(oxomethylidene)-5-phenyl-1H-pyrrol-2-one?
4-ethoxy-3-(oxomethylidene)-5-phenyl-1H-pyrrol-2-one has a molecular weight of 229.23 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-(oxomethylidene)-5-phenyl-1H-pyrrol-2-one is sourced from PubChem (CID 176545417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).