diethyl 4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-2,3-dicarboxylate

C16H17NO6 — CID 101257938

IUPACdiethyl 4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(c2ccccc2)C1C(=O)OCC
InChIInChI=1S/C16H17NO6/c1-3-22-15(20)11-12(16(21)23-4-2)17(14(19)13(11)18)10-8-6-5-7-9-10/h5-9,12,18H,3-4H2,1-2H3
InChIKeyAFAGHHSTFICGQP-UHFFFAOYSA-N
MW319.31 g/mol
LogP1.34
Rot. Bonds5

About diethyl 4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-2,3-dicarboxylate

diethyl 4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-2,3-dicarboxylate (PubChem CID 101257938) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is diethyl 4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-2,3-dicarboxylate
PubChem CID101257938
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Namediethyl 4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(c2ccccc2)C1C(=O)OCC
InChIInChI=1S/C16H17NO6/c1-3-22-15(20)11-12(16(21)23-4-2)17(14(19)13(11)18)10-8-6-5-7-9-10/h5-9,12,18H,3-4H2,1-2H3
InChIKeyAFAGHHSTFICGQP-UHFFFAOYSA-N
XLogP1.34
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
CID 54726189
ethyl (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
CID 54737892
4-(carboxymethylamino)-3-ethoxycarbonyl-5-oxo-1-phenyl-2H-pyrrole-2-carboxylic acid
CID 11638821
ethyl 4-hydroxy-5-oxo-2-phenyl-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
CID 54679389
diethyl 4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-2,3-dicarboxylate
CID 134093822
2-O-benzyl 3-O-ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
CID 54733301
ethyl 4-(hydroxyamino)-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 4996263
benzyl 4-hydroxy-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 54702886
methyl 4-hydroxy-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 54736162
ethyl (2R)-2-(4-chlorophenyl)-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 54739891
ethyl (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
CID 7079517
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528

Frequently Asked Questions

What is the IUPAC name of diethyl 4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-2,3-dicarboxylate?
The IUPAC name of diethyl 4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-2,3-dicarboxylate (CID 101257938) is diethyl 4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-2,3-dicarboxylate.
What is the SMILES notation for diethyl 4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-2,3-dicarboxylate?
The canonical SMILES for diethyl 4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-2,3-dicarboxylate is CCOC(=O)C1=C(O)C(=O)N(c2ccccc2)C1C(=O)OCC.
What is the InChIKey of diethyl 4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-2,3-dicarboxylate?
The InChIKey is AFAGHHSTFICGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6/c1-3-22-15(20)11-12(16(21)23-4-2)17(14(19)13(11)18)10-8-6-5-7-9-10/h5-9,12,18H,3-4H2,1-2H3.
What are the key properties of diethyl 4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-2,3-dicarboxylate?
diethyl 4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-2,3-dicarboxylate has a molecular weight of 319.31 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 101257938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).