[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate

C21H23NO4 — CID 5039727

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)c1cc(C)ccc1C)c1ccccc1
InChIInChI=1S/C21H23NO4/c1-14-9-10-15(2)18(11-14)20(24)13-26-21(25)12-19(22-16(3)23)17-7-5-4-6-8-17/h4-11,19H,12-13H2,1-3H3,(H,22,23)
InChIKeyJBVXJCDJGFJTRJ-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.30
Rot. Bonds7

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate (PubChem CID 5039727) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
PubChem CID5039727
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)c1cc(C)ccc1C)c1ccccc1
InChIInChI=1S/C21H23NO4/c1-14-9-10-15(2)18(11-14)20(24)13-26-21(25)12-19(22-16(3)23)17-7-5-4-6-8-17/h4-11,19H,12-13H2,1-3H3,(H,22,23)
InChIKeyJBVXJCDJGFJTRJ-UHFFFAOYSA-N
XLogP3.30
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-acetamido-3-(4-methylphenyl)propanoate
CID 55379069
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132631
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-benzamido-3-phenylpropanoate
CID 18226931
(3,4-dimethylphenyl) (3S)-3-acetamido-3-phenylpropanoate
CID 9097293
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132905
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132866
(2-bromo-4-methylphenyl) 3-acetamido-3-phenylpropanoate
CID 24671734
benzhydryl 3-acetamido-3-(4-methylphenyl)propanoate
CID 55378852
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-benzamidoacetate
CID 2625404
2-phenoxyethyl 3-acetamido-3-(4-methylphenyl)propanoate
CID 86906524
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132531
[2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608051

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate (CID 5039727) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate is CC(=O)NC(CC(=O)OCC(=O)c1cc(C)ccc1C)c1ccccc1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate?
The InChIKey is JBVXJCDJGFJTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14-9-10-15(2)18(11-14)20(24)13-26-21(25)12-19(22-16(3)23)17-7-5-4-6-8-17/h4-11,19H,12-13H2,1-3H3,(H,22,23).
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate has a molecular weight of 353.42 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 5039727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).