ethyl (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate

C20H19NO6 — CID 54737892

IUPACethyl (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C20H19NO6/c1-3-27-20(25)16-17(12-9-10-14(22)15(11-12)26-2)21(19(24)18(16)23)13-7-5-4-6-8-13/h4-11,17,22-23H,3H2,1-2H3/t17-/m0/s1
InChIKeyKBAVFIYUOKRVJL-KRWDZBQOSA-N
MW369.37 g/mol
LogP2.86
Rot. Bonds5

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

ethyl (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate (PubChem CID 54737892) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is ethyl (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
PubChem CID54737892
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Nameethyl (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C20H19NO6/c1-3-27-20(25)16-17(12-9-10-14(22)15(11-12)26-2)21(19(24)18(16)23)13-7-5-4-6-8-13/h4-11,17,22-23H,3H2,1-2H3/t17-/m0/s1
InChIKeyKBAVFIYUOKRVJL-KRWDZBQOSA-N
XLogP2.86
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 660066
ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
CID 54726189
ethyl (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
CID 7079517
ethyl 4-hydroxy-5-oxo-2-phenyl-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
CID 54679389
ethyl 4-hydroxy-2-(4-methoxyphenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
CID 54676164
methyl 4-hydroxy-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 54736162
(2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 94482968
diethyl 4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-2,3-dicarboxylate
CID 101257938
ethyl (2R)-2-(4-chlorophenyl)-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 54739891
ethyl 1-(4-chlorophenyl)-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 69499183
3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-methyl-2H-pyrrol-5-one
CID 3407905
benzyl 4-hydroxy-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 54702886

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate (CID 54737892) is ethyl (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc(O)c(OC)c1.
What is the InChIKey of ethyl (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate?
The InChIKey is KBAVFIYUOKRVJL-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19NO6/c1-3-27-20(25)16-17(12-9-10-14(22)15(11-12)26-2)21(19(24)18(16)23)13-7-5-4-6-8-13/h4-11,17,22-23H,3H2,1-2H3/t17-/m0/s1.
What are the key properties of ethyl (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate?
ethyl (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate has a molecular weight of 369.37 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 54737892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).