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

C24H25NO6 — CID 108682011

IUPACethyl 4-[4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2cccc(O)c2)cc1
InChIInChI=1S/C24H25NO6/c1-4-31-24(30)15-8-10-17(11-9-15)25-21(16-6-5-7-18(26)13-16)20(22(28)23(25)29)19(27)12-14(2)3/h5-11,13-14,21,26,28H,4,12H2,1-3H3
InChIKeyUOGCXJIJBJGRIM-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.08
Rot. Bonds7

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

ethyl 4-[4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate (PubChem CID 108682011) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is ethyl 4-[4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
PubChem CID108682011
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Nameethyl 4-[4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2cccc(O)c2)cc1
InChIInChI=1S/C24H25NO6/c1-4-31-24(30)15-8-10-17(11-9-15)25-21(16-6-5-7-18(26)13-16)20(22(28)23(25)29)19(27)12-14(2)3/h5-11,13-14,21,26,28H,4,12H2,1-3H3
InChIKeyUOGCXJIJBJGRIM-UHFFFAOYSA-N
XLogP4.08
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
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

4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 108647560
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-phenyl-2H-pyrrol-5-one
CID 108647473
1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108681489
ethyl 3-[4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699357
2-methylpropyl 4-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate
CID 108714299
1-(3,5-dichlorophenyl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108681837
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108682185
4-hydroxy-1-(2-hydroxyphenyl)-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108647386
ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108682093
ethyl 4-[(3E)-2-(3-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108681960
ethyl 4-[[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]methyl]benzoate
CID 108694483
ethyl 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699265

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate (CID 108682011) is ethyl 4-[4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2cccc(O)c2)cc1.
What is the InChIKey of ethyl 4-[4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
The InChIKey is UOGCXJIJBJGRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6/c1-4-31-24(30)15-8-10-17(11-9-15)25-21(16-6-5-7-18(26)13-16)20(22(28)23(25)29)19(27)12-14(2)3/h5-11,13-14,21,26,28H,4,12H2,1-3H3.
What are the key properties of ethyl 4-[4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
ethyl 4-[4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate has a molecular weight of 423.47 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 108682011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).