ethyl 4,5-dioxo-1,2-diphenylpyrrole-3-carboxylate

C19H15NO4 — CID 11759046

IUPACethyl 4,5-dioxo-1,2-diphenylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N(c2ccccc2)C(=O)C1=O
InChIInChI=1S/C19H15NO4/c1-2-24-19(23)15-16(13-9-5-3-6-10-13)20(18(22)17(15)21)14-11-7-4-8-12-14/h3-12H,2H2,1H3
InChIKeyHFBUKTPIXNYCMH-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.58
Rot. Bonds4

About ethyl 4,5-dioxo-1,2-diphenylpyrrole-3-carboxylate

ethyl 4,5-dioxo-1,2-diphenylpyrrole-3-carboxylate (PubChem CID 11759046) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is ethyl 4,5-dioxo-1,2-diphenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dioxo-1,2-diphenylpyrrole-3-carboxylate
PubChem CID11759046
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Nameethyl 4,5-dioxo-1,2-diphenylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N(c2ccccc2)C(=O)C1=O
InChIInChI=1S/C19H15NO4/c1-2-24-19(23)15-16(13-9-5-3-6-10-13)20(18(22)17(15)21)14-11-7-4-8-12-14/h3-12H,2H2,1H3
InChIKeyHFBUKTPIXNYCMH-UHFFFAOYSA-N
XLogP2.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 699750
Methyl 1-(4-methylphenyl)-2,3-dioxo-4-(phenylcarbonyl)azoline-5-carboxylate
CID 2717873
methyl 4,5-dioxo-1-phenyl-3-(phenylcarbonyl)-4,5-dihydro-1H-pyrrole-2-carboxylate
CID 3365008
Dimethyl 1-(4-fluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
CID 15401829
Dimethyl 1-(3,4-difluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
CID 100948169
Dimethyl 1-(3-fluoro-4-methylphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
CID 135052967
Dimethyl 1-(3-fluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
CID 135053235
methyl 1-(4-ethylphenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
CID 923211
Ethyl 1-benzyl-4,5-dioxo-2-phenyl-4,5-dihydro-1h-pyrrole-3-carboxylate
CID 11035034
ethyl 2-oxo-1,5-diphenyl-3H-pyrrole-4-carboxylate
CID 11536842
3-Ethoxycarbonyl-5-phenyl-1,2,4,5-tetrahydropyrrolo[1,2-a]quinoxaline-1,2,4-trione
CID 12046912
Dimethyl 4,5-dioxo-1-phenylpyrrole-2,3-dicarboxylate
CID 15401817

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dioxo-1,2-diphenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4,5-dioxo-1,2-diphenylpyrrole-3-carboxylate (CID 11759046) is ethyl 4,5-dioxo-1,2-diphenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dioxo-1,2-diphenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4,5-dioxo-1,2-diphenylpyrrole-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)N(c2ccccc2)C(=O)C1=O.
What is the InChIKey of ethyl 4,5-dioxo-1,2-diphenylpyrrole-3-carboxylate?
The InChIKey is HFBUKTPIXNYCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4/c1-2-24-19(23)15-16(13-9-5-3-6-10-13)20(18(22)17(15)21)14-11-7-4-8-12-14/h3-12H,2H2,1H3.
What are the key properties of ethyl 4,5-dioxo-1,2-diphenylpyrrole-3-carboxylate?
ethyl 4,5-dioxo-1,2-diphenylpyrrole-3-carboxylate has a molecular weight of 321.33 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dioxo-1,2-diphenylpyrrole-3-carboxylate is sourced from PubChem (CID 11759046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).