4-(4-acetylphenyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H16N2O5 — CID 46230589

IUPAC4-(4-acetylphenyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(=O)c1ccc(-c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C21H16N2O5/c1-11(24)12-5-7-13(8-6-12)14-3-2-4-15-18(14)21(28)23(20(15)27)16-9-10-17(25)22-19(16)26/h2-8,16H,9-10H2,1H3,(H,22,25,26)
InChIKeyMVVWGUDIGBQFKP-UHFFFAOYSA-N
MW376.37 g/mol
LogP1.96
Rot. Bonds3

About 4-(4-acetylphenyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-(4-acetylphenyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 46230589) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is 4-(4-acetylphenyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-(4-acetylphenyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID46230589
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name4-(4-acetylphenyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(=O)c1ccc(-c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C21H16N2O5/c1-11(24)12-5-7-13(8-6-12)14-3-2-4-15-18(14)21(28)23(20(15)27)16-9-10-17(25)22-19(16)26/h2-8,16H,9-10H2,1H3,(H,22,25,26)
InChIKeyMVVWGUDIGBQFKP-UHFFFAOYSA-N
XLogP1.96
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-acetylphenyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;methanamine
CID 160955629
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 71499176
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate
CID 135349767
2-(2,6-dioxopiperidin-3-yl)-4-methyliodanuidylisoindole-1,3-dione
CID 156883025
2-[(3R)-2,6-dioxopiperidin-3-yl]-4-(methylamino)isoindole-1,3-dione
CID 139441450
2-(2,6-dioxopiperidin-3-yl)-4-methoxyisoindole-1,3-dione
CID 158666282
4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 134488749
2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione
CID 175656196

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-(4-acetylphenyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 46230589) is 4-(4-acetylphenyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-(4-acetylphenyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-(4-acetylphenyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(=O)c1ccc(-c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of 4-(4-acetylphenyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is MVVWGUDIGBQFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5/c1-11(24)12-5-7-13(8-6-12)14-3-2-4-15-18(14)21(28)23(20(15)27)16-9-10-17(25)22-19(16)26/h2-8,16H,9-10H2,1H3,(H,22,25,26).
What are the key properties of 4-(4-acetylphenyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-(4-acetylphenyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 376.37 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 46230589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).