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

C20H15ClN2O4 — CID 177251278

IUPAC3-[6-(4-chlorobenzoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C(=O)c4ccc(Cl)cc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C20H15ClN2O4/c21-14-4-1-11(2-5-14)18(25)12-3-6-15-13(9-12)10-23(20(15)27)16-7-8-17(24)22-19(16)26/h1-6,9,16H,7-8,10H2,(H,22,24,26)
InChIKeyZJKZSAJAOBZIGK-UHFFFAOYSA-N
MW382.80 g/mol
LogP2.33
Rot. Bonds3

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

3-[6-(4-chlorobenzoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177251278) has the molecular formula C20H15ClN2O4 and a molecular weight of 382.80 g/mol. Its IUPAC name is 3-[6-(4-chlorobenzoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-(4-chlorobenzoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID177251278
Molecular FormulaC20H15ClN2O4
Molecular Weight382.80 g/mol
Exact Mass382.07
IUPAC Name3-[6-(4-chlorobenzoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C(=O)c4ccc(Cl)cc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C20H15ClN2O4/c21-14-4-1-11(2-5-14)18(25)12-3-6-15-13(9-12)10-23(20(15)27)16-7-8-17(24)22-19(16)26/h1-6,9,16H,7-8,10H2,(H,22,24,26)
InChIKeyZJKZSAJAOBZIGK-UHFFFAOYSA-N
XLogP2.33
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 52.33
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

ethyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]benzoate
CID 177251306
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155339091
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
3-[6-(2-methylpropanoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177251287
3-[6-(2,5-dihydropyrrole-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146150009
4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-iodo-1-oxo-3H-isoindol-5-yl]benzamide
CID 170628981
2-(2,6-dioxopiperidin-3-yl)-N-(3-methylbutan-2-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338775
3-[6-[(2R,6S)-2,6-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 166410922
3-[3-oxo-6-(5-phenyl-1H-imidazole-2-carbonyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177251329
4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-ethenyl-1-oxo-3H-isoindol-5-yl]benzamide
CID 170628946
N-[(S)-cyclodecyl(cyclononyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 167231206
N-[1-(5-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338810

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-chlorobenzoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-(4-chlorobenzoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177251278) is 3-[6-(4-chlorobenzoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-(4-chlorobenzoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-(4-chlorobenzoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C(=O)c4ccc(Cl)cc4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-(4-chlorobenzoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZJKZSAJAOBZIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O4/c21-14-4-1-11(2-5-14)18(25)12-3-6-15-13(9-12)10-23(20(15)27)16-7-8-17(24)22-19(16)26/h1-6,9,16H,7-8,10H2,(H,22,24,26).
What are the key properties of 3-[6-(4-chlorobenzoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-(4-chlorobenzoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 382.80 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-chlorobenzoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177251278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).