ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate

C19H16N2O6 — CID 54726189

IUPACethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O6/c1-2-27-19(24)15-16(12-8-10-14(11-9-12)21(25)26)20(18(23)17(15)22)13-6-4-3-5-7-13/h3-11,16,22H,2H2,1H3/t16-/m1/s1
InChIKeyUFYXIZRERQGYMA-MRXNPFEDSA-N
MW368.35 g/mol
LogP3.06
Rot. Bonds5

About ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate

ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate (PubChem CID 54726189) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
PubChem CID54726189
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Nameethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O6/c1-2-27-19(24)15-16(12-8-10-14(11-9-12)21(25)26)20(18(23)17(15)22)13-6-4-3-5-7-13/h3-11,16,22H,2H2,1H3/t16-/m1/s1
InChIKeyUFYXIZRERQGYMA-MRXNPFEDSA-N
XLogP3.06
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-hydroxy-5-oxo-2-phenyl-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
CID 54679389
ethyl 4-hydroxy-2-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
CID 54686983
ethyl (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
CID 54737892
ethyl 4-[(4Z,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 98375233
(2S)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 1112584
4-hydroxy-2-(4-nitrophenyl)-1-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 3555035
ethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
CID 7381056
ethyl (2R)-2-(4-chlorophenyl)-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 54739891
methyl 4-hydroxy-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 54736162
ethyl 4-[1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18852059
diethyl 4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-2,3-dicarboxylate
CID 101257938
benzyl 4-hydroxy-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 54702886

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate (CID 54726189) is ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate?
The InChIKey is UFYXIZRERQGYMA-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-2-27-19(24)15-16(12-8-10-14(11-9-12)21(25)26)20(18(23)17(15)22)13-6-4-3-5-7-13/h3-11,16,22H,2H2,1H3/t16-/m1/s1.
What are the key properties of ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate?
ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate has a molecular weight of 368.35 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 54726189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).