ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate

C24H25NO6 — CID 108682093

IUPACethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2cccc(O)c2)c1
InChIInChI=1S/C24H25NO6/c1-5-31-23(30)15-9-6-10-16(12-15)25-19(14-8-7-11-17(26)13-14)18(20(27)22(25)29)21(28)24(2,3)4/h6-13,19,26-27H,5H2,1-4H3
InChIKeySPTXVFCCNNMWCG-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.08
Rot. Bonds5

About ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate

ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate (PubChem CID 108682093) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
PubChem CID108682093
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Nameethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2cccc(O)c2)c1
InChIInChI=1S/C24H25NO6/c1-5-31-23(30)15-9-6-10-16(12-15)25-19(14-8-7-11-17(26)13-14)18(20(27)22(25)29)21(28)24(2,3)4/h6-13,19,26-27H,5H2,1-4H3
InChIKeySPTXVFCCNNMWCG-UHFFFAOYSA-N
XLogP4.08
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108685218
propyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate
CID 108678201
ethyl 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699265
ethyl 4-[4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108682011
ethyl 3-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108682080
ethyl 3-[4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699357
ethyl 3-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108682052
methyl 2-[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate
CID 108681919
1-(3-chloro-4-methoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
CID 108681658
ethyl 3-[4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate
CID 108697658
ethyl 3-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108682066
propyl 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate
CID 108678374

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
The IUPAC name of ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate (CID 108682093) is ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate is CCOC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2cccc(O)c2)c1.
What is the InChIKey of ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
The InChIKey is SPTXVFCCNNMWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6/c1-5-31-23(30)15-9-6-10-16(12-15)25-19(14-8-7-11-17(26)13-14)18(20(27)22(25)29)21(28)24(2,3)4/h6-13,19,26-27H,5H2,1-4H3.
What are the key properties of ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate has a molecular weight of 423.47 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 108682093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).