3-[3-oxo-7-(4-propanoylphenyl)-1H-isoindol-2-yl]piperidine-2,6-dione

C22H20N2O4 — CID 166418922

IUPAC3-[3-oxo-7-(4-propanoylphenyl)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCC(=O)c1ccc(-c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C22H20N2O4/c1-2-19(25)14-8-6-13(7-9-14)15-4-3-5-16-17(15)12-24(22(16)28)18-10-11-20(26)23-21(18)27/h3-9,18H,2,10-12H2,1H3,(H,23,26,27)
InChIKeyZOJMTAOFABSRIZ-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.71
Rot. Bonds4

About 3-[3-oxo-7-(4-propanoylphenyl)-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-(4-propanoylphenyl)-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166418922) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 3-[3-oxo-7-(4-propanoylphenyl)-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-7-(4-propanoylphenyl)-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166418922
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name3-[3-oxo-7-(4-propanoylphenyl)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCC(=O)c1ccc(-c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C22H20N2O4/c1-2-19(25)14-8-6-13(7-9-14)15-4-3-5-16-17(15)12-24(22(16)28)18-10-11-20(26)23-21(18)27/h3-9,18H,2,10-12H2,1H3,(H,23,26,27)
InChIKeyZOJMTAOFABSRIZ-UHFFFAOYSA-N
XLogP2.71
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167940424
3-[7-[4-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166416351
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N-(2-ethoxyethyl)benzamide
CID 166423082
3-[7-(4-octoxyphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 141341745
3-[7-[4-(difluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166416348
2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propanoic acid
CID 175590151
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309
3-[3-oxo-7-[4-(2-oxopiperidin-1-yl)phenyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166423062
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]acetamide
CID 154689467
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-(5-hydroxypentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166586

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-(4-propanoylphenyl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-7-(4-propanoylphenyl)-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166418922) is 3-[3-oxo-7-(4-propanoylphenyl)-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-7-(4-propanoylphenyl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-7-(4-propanoylphenyl)-1H-isoindol-2-yl]piperidine-2,6-dione is CCC(=O)c1ccc(-c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of 3-[3-oxo-7-(4-propanoylphenyl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZOJMTAOFABSRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-2-19(25)14-8-6-13(7-9-14)15-4-3-5-16-17(15)12-24(22(16)28)18-10-11-20(26)23-21(18)27/h3-9,18H,2,10-12H2,1H3,(H,23,26,27).
What are the key properties of 3-[3-oxo-7-(4-propanoylphenyl)-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-7-(4-propanoylphenyl)-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 376.41 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-7-(4-propanoylphenyl)-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166418922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).