[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate

C21H25NO4 — CID 9128452

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)c2cc(C)n(C)c2C)cc1C
InChIInChI=1S/C21H25NO4/c1-13-6-7-17(10-14(13)2)19(23)8-9-21(25)26-12-20(24)18-11-15(3)22(5)16(18)4/h6-7,10-11H,8-9,12H2,1-5H3
InChIKeyOHNNNNSTTZPPEO-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.65
Rot. Bonds7

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate (PubChem CID 9128452) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
PubChem CID9128452
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)c2cc(C)n(C)c2C)cc1C
InChIInChI=1S/C21H25NO4/c1-13-6-7-17(10-14(13)2)19(23)8-9-21(25)26-12-20(24)18-11-15(3)22(5)16(18)4/h6-7,10-11H,8-9,12H2,1-5H3
InChIKeyOHNNNNSTTZPPEO-UHFFFAOYSA-N
XLogP3.65
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate with MolForge

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Related Compounds

[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 18287853
propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 54943270
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 55406579
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168599
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-methoxyphenyl)acetate
CID 7599857
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-methoxyphenoxy)acetate
CID 8913200
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 2479945
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-methoxyphenoxy)acetate
CID 7846678
2-methoxy-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 43799554
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128794
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967540
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 40690495

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate (CID 9128452) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCC(=O)c2cc(C)n(C)c2C)cc1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The InChIKey is OHNNNNSTTZPPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-13-6-7-17(10-14(13)2)19(23)8-9-21(25)26-12-20(24)18-11-15(3)22(5)16(18)4/h6-7,10-11H,8-9,12H2,1-5H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate has a molecular weight of 355.43 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 9128452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).