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

C25H27NO6 — CID 108699357

IUPACethyl 3-[4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2cccc(OC)c2)c1
InChIInChI=1S/C25H27NO6/c1-5-32-25(30)17-9-6-10-18(13-17)26-22(16-8-7-11-19(14-16)31-4)21(23(28)24(26)29)20(27)12-15(2)3/h6-11,13-15,22,28H,5,12H2,1-4H3
InChIKeyXDIKOKXWZKUOSB-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.39
Rot. Bonds8

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

ethyl 3-[4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate (PubChem CID 108699357) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is ethyl 3-[4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
PubChem CID108699357
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Nameethyl 3-[4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2cccc(OC)c2)c1
InChIInChI=1S/C25H27NO6/c1-5-32-25(30)17-9-6-10-18(13-17)26-22(16-8-7-11-19(14-16)31-4)21(23(28)24(26)29)20(27)12-15(2)3/h6-11,13-15,22,28H,5,12H2,1-4H3
InChIKeyXDIKOKXWZKUOSB-UHFFFAOYSA-N
XLogP4.39
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 108666217
methyl 3-[4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108665703
ethyl 3-[4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate
CID 108697658
ethyl 4-[4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108682011
1-(3-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108721171
ethyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699330
ethyl 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699265
1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108671509
ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108682093
4-hydroxy-1-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2-(2-methyl-1H-indol-3-yl)-2H-pyrrol-5-one
CID 108686353
1-(3,4-dimethylphenyl)-4-hydroxy-2-(3-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108577544
4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
CID 108613971

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
The IUPAC name of ethyl 3-[4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate (CID 108699357) is ethyl 3-[4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate is CCOC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2cccc(OC)c2)c1.
What is the InChIKey of ethyl 3-[4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
The InChIKey is XDIKOKXWZKUOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-5-32-25(30)17-9-6-10-18(13-17)26-22(16-8-7-11-19(14-16)31-4)21(23(28)24(26)29)20(27)12-15(2)3/h6-11,13-15,22,28H,5,12H2,1-4H3.
What are the key properties of ethyl 3-[4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
ethyl 3-[4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate has a molecular weight of 437.49 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 108699357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).