2-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]isoindole-1,3-dione

C21H19ClN2O4 — CID 113082526

IUPAC2-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]isoindole-1,3-dione
SMILESO=C(COc1ccc(Cl)cc1)N1CCC(N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C21H19ClN2O4/c22-14-5-7-16(8-6-14)28-13-19(25)23-11-9-15(10-12-23)24-20(26)17-3-1-2-4-18(17)21(24)27/h1-8,15H,9-13H2
InChIKeyJBTFHGIHNPUODE-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.01
Rot. Bonds4

About 2-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]isoindole-1,3-dione

2-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]isoindole-1,3-dione (PubChem CID 113082526) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is 2-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]isoindole-1,3-dione
PubChem CID113082526
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name2-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]isoindole-1,3-dione
SMILESO=C(COc1ccc(Cl)cc1)N1CCC(N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C21H19ClN2O4/c22-14-5-7-16(8-6-14)28-13-19(25)23-11-9-15(10-12-23)24-20(26)17-3-1-2-4-18(17)21(24)27/h1-8,15H,9-13H2
InChIKeyJBTFHGIHNPUODE-UHFFFAOYSA-N
XLogP3.01
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 113082613
2-(4-chlorophenoxy)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 110868491
1-[4-(4-chlorobenzoyl)piperidin-1-yl]-2-phenoxyethanone
CID 110394316
2-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]isoindole-1,3-dione
CID 113082538
2-(4-chlorophenoxy)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 90558704
2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid
CID 2881105
2-(4-chlorophenoxy)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 121178537
2-(4-chlorophenoxy)-1-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]ethanone;oxalic acid
CID 2913008
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone;hydrochloride
CID 119934376
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
2-(4-chlorophenoxy)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121186881
1-[4-(azepan-1-ium-1-yl)piperidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 7203954

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]isoindole-1,3-dione (CID 113082526) is 2-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]isoindole-1,3-dione is O=C(COc1ccc(Cl)cc1)N1CCC(N2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]isoindole-1,3-dione?
The InChIKey is JBTFHGIHNPUODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c22-14-5-7-16(8-6-14)28-13-19(25)23-11-9-15(10-12-23)24-20(26)17-3-1-2-4-18(17)21(24)27/h1-8,15H,9-13H2.
What are the key properties of 2-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]isoindole-1,3-dione?
2-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]isoindole-1,3-dione has a molecular weight of 398.85 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 113082526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).