ethyl 4-[3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate

C22H21NO7 — CID 660066

IUPACethyl 4-[3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)C2c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C22H21NO7/c1-4-30-22(28)13-5-8-15(9-6-13)23-19(18(12(2)24)20(26)21(23)27)14-7-10-16(25)17(11-14)29-3/h5-11,19,25-26H,4H2,1-3H3
InChIKeyGGLYQYJYSXZZGZ-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.07
Rot. Bonds6

About ethyl 4-[3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate

ethyl 4-[3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate (PubChem CID 660066) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is ethyl 4-[3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
PubChem CID660066
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Nameethyl 4-[3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)C2c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C22H21NO7/c1-4-30-22(28)13-5-8-15(9-6-13)23-19(18(12(2)24)20(26)21(23)27)14-7-10-16(25)17(11-14)29-3/h5-11,19,25-26H,4H2,1-3H3
InChIKeyGGLYQYJYSXZZGZ-UHFFFAOYSA-N
XLogP3.07
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
CID 54737892
3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-methyl-2H-pyrrol-5-one
CID 3407905
3-acetyl-2-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 2891205
ethyl 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699265
ethyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699286
butyl 4-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18857599
3-acetyl-4-hydroxy-1-(2-hydroxyethyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
CID 3327717
(2R)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 7098587
ethyl 4-[4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108682011
3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 2868511
ethyl 4-[7-bromo-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18854621
ethyl 4-hydroxy-2-(4-methoxyphenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
CID 54676164

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate (CID 660066) is ethyl 4-[3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)C2c2ccc(O)c(OC)c2)cc1.
What is the InChIKey of ethyl 4-[3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
The InChIKey is GGLYQYJYSXZZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7/c1-4-30-22(28)13-5-8-15(9-6-13)23-19(18(12(2)24)20(26)21(23)27)14-7-10-16(25)17(11-14)29-3/h5-11,19,25-26H,4H2,1-3H3.
What are the key properties of ethyl 4-[3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
ethyl 4-[3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate has a molecular weight of 411.41 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 660066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).