(4-acetylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate

C21H19NO7S — CID 2965090

IUPAC(4-acetylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
SMILESCC(=O)c1ccc(OC(=O)C(CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H19NO7S/c1-13(23)14-7-9-15(10-8-14)29-21(26)18(11-12-30(2,27)28)22-19(24)16-5-3-4-6-17(16)20(22)25/h3-10,18H,11-12H2,1-2H3
InChIKeyARPSZEXXEGETMP-UHFFFAOYSA-N
MW429.45 g/mol
LogP1.89
Rot. Bonds7

About (4-acetylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate

(4-acetylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate (PubChem CID 2965090) has the molecular formula C21H19NO7S and a molecular weight of 429.45 g/mol. Its IUPAC name is (4-acetylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate.

Molecular Properties

Compound Name(4-acetylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
PubChem CID2965090
Molecular FormulaC21H19NO7S
Molecular Weight429.45 g/mol
Exact Mass429.09
IUPAC Name(4-acetylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
SMILESCC(=O)c1ccc(OC(=O)C(CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H19NO7S/c1-13(23)14-7-9-15(10-8-14)29-21(26)18(11-12-30(2,27)28)22-19(24)16-5-3-4-6-17(16)20(22)25/h3-10,18H,11-12H2,1-2H3
InChIKeyARPSZEXXEGETMP-UHFFFAOYSA-N
XLogP1.89
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
The IUPAC name of (4-acetylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate (CID 2965090) is (4-acetylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate.
What is the SMILES notation for (4-acetylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
The canonical SMILES for (4-acetylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate is CC(=O)c1ccc(OC(=O)C(CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (4-acetylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
The InChIKey is ARPSZEXXEGETMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO7S/c1-13(23)14-7-9-15(10-8-14)29-21(26)18(11-12-30(2,27)28)22-19(24)16-5-3-4-6-17(16)20(22)25/h3-10,18H,11-12H2,1-2H3.
What are the key properties of (4-acetylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
(4-acetylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate has a molecular weight of 429.45 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate is sourced from PubChem (CID 2965090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).