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

C25H27NO5 — CID 108685218

IUPACethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2ccccc2C)c1
InChIInChI=1S/C25H27NO5/c1-6-31-24(30)16-11-9-12-17(14-16)26-20(18-13-8-7-10-15(18)2)19(21(27)23(26)29)22(28)25(3,4)5/h7-14,20,27H,6H2,1-5H3
InChIKeyKXXKQTSMNZFIKY-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.69
Rot. Bonds5

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

ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate (PubChem CID 108685218) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
PubChem CID108685218
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Nameethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2ccccc2C)c1
InChIInChI=1S/C25H27NO5/c1-6-31-24(30)16-11-9-12-17(14-16)26-20(18-13-8-7-10-15(18)2)19(21(27)23(26)29)22(28)25(3,4)5/h7-14,20,27H,6H2,1-5H3
InChIKeyKXXKQTSMNZFIKY-UHFFFAOYSA-N
XLogP4.69
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108682093
propyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate
CID 108678201
3-[(2S)-3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoic acid
CID 51519975
ethyl 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699265
ethyl 3-[4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate
CID 108697658
ethyl 3-[(3E)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108685228
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-phenyl-2H-pyrrol-5-one
CID 108614301
ethyl 3-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108685186
ethyl 3-[4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699357
propyl 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate
CID 108678374
1-(3,4-difluorophenyl)-4-hydroxy-2-(2-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108606479
3-(2,2-dimethylpropanoyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108668287

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
The IUPAC name of ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate (CID 108685218) is ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate is CCOC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2ccccc2C)c1.
What is the InChIKey of ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
The InChIKey is KXXKQTSMNZFIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-6-31-24(30)16-11-9-12-17(14-16)26-20(18-13-8-7-10-15(18)2)19(21(27)23(26)29)22(28)25(3,4)5/h7-14,20,27H,6H2,1-5H3.
What are the key properties of ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate has a molecular weight of 421.49 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 108685218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).