[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

C21H19NO5 — CID 4538442

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCc1cc(C)c(C(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1C
InChIInChI=1S/C21H19NO5/c1-12-8-14(3)17(9-13(12)2)18(23)11-27-19(24)10-22-20(25)15-6-4-5-7-16(15)21(22)26/h4-9H,10-11H2,1-3H3
InChIKeyIISWLLPGATZQKW-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.63
Rot. Bonds5

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 4538442) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID4538442
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCc1cc(C)c(C(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1C
InChIInChI=1S/C21H19NO5/c1-12-8-14(3)17(9-13(12)2)18(23)11-27-19(24)10-22-20(25)15-6-4-5-7-16(15)21(22)26/h4-9H,10-11H2,1-3H3
InChIKeyIISWLLPGATZQKW-UHFFFAOYSA-N
XLogP2.63
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(2-oxo-1-pyridinyl)acetate
CID 8986833
[2-(1-benzofuran-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 8891276
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 7617394
(2,4,6-trimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 8915391
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554604
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804306
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-naphthalen-2-ylsulfanylacetate
CID 4569482
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951282
(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 679781
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804268
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554687
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554664

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 4538442) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is Cc1cc(C)c(C(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is IISWLLPGATZQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-12-8-14(3)17(9-13(12)2)18(23)11-27-19(24)10-22-20(25)15-6-4-5-7-16(15)21(22)26/h4-9H,10-11H2,1-3H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 365.39 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 4538442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).