diethyl 4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate

C18H21NO6 — CID 134098332

IUPACdiethyl 4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(CCc2ccccc2)C1C(=O)OCC
InChIInChI=1S/C18H21NO6/c1-3-24-17(22)13-14(18(23)25-4-2)19(16(21)15(13)20)11-10-12-8-6-5-7-9-12/h5-9,14,20H,3-4,10-11H2,1-2H3
InChIKeySHDFZHZUZBOMQW-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.38
Rot. Bonds7

About diethyl 4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate

diethyl 4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate (PubChem CID 134098332) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is diethyl 4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate
PubChem CID134098332
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Namediethyl 4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(CCc2ccccc2)C1C(=O)OCC
InChIInChI=1S/C18H21NO6/c1-3-24-17(22)13-14(18(23)25-4-2)19(16(21)15(13)20)11-10-12-8-6-5-7-9-12/h5-9,14,20H,3-4,10-11H2,1-2H3
InChIKeySHDFZHZUZBOMQW-UHFFFAOYSA-N
XLogP1.38
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 1-benzyl-3-hydroxy-2(5H)-oxopyrrole-4-carboxylate
CID 54677973
ethyl (3-acetyl-4-hydroxy-5-oxo-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl)acetate
CID 664969
ethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate
CID 54737685
ethyl 4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]-2H-pyrrole-3-carboxylate
CID 54737680
propyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 54737681
Ethyl 4-hydroxy-5-oxo-1-(2-phenylethyl)-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 54737687
1,1-Dimethylethyl 2,5-dihydro-4-hydroxy-5-oxo-1-(phenylmethyl)-1H-pyrrole-3-carboxylate
CID 54691691
2-Methyl-3,4,5-trimethoxycarbonyl-1,2,3,6-tetrahydroindeno[2,1-c]azonine
CID 129797240
Dimethyl 2,4-dihydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrole-2,3-dicarboxylate
CID 135008756
ethyl 4-hydroxy-5-oxo-2-phenyl-1-propan-2-yl-2H-pyrrole-3-carboxylate
CID 176436650
dimethyl 1-benzyl-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
CID 11759398
Ethyl 1-methyl-2-oxo-3-hydroxy-5-phenyl-3-pyrrolin-4-carboxylate
CID 54679641

Frequently Asked Questions

What is the IUPAC name of diethyl 4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate?
The IUPAC name of diethyl 4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate (CID 134098332) is diethyl 4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate.
What is the SMILES notation for diethyl 4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate?
The canonical SMILES for diethyl 4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate is CCOC(=O)C1=C(O)C(=O)N(CCc2ccccc2)C1C(=O)OCC.
What is the InChIKey of diethyl 4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate?
The InChIKey is SHDFZHZUZBOMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6/c1-3-24-17(22)13-14(18(23)25-4-2)19(16(21)15(13)20)11-10-12-8-6-5-7-9-12/h5-9,14,20H,3-4,10-11H2,1-2H3.
What are the key properties of diethyl 4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate?
diethyl 4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate has a molecular weight of 347.37 g/mol, XLogP of 1.38, 7 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-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 134098332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).