4-(8-bromooctoxy)-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione

C21H27BrN2O4 — CID 168911866

IUPAC4-(8-bromooctoxy)-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1NCCCC1N1C(=O)c2cccc(OCCCCCCCCBr)c2C1=O
InChIInChI=1S/C21H27BrN2O4/c22-12-5-3-1-2-4-6-14-28-17-11-7-9-15-18(17)21(27)24(20(15)26)16-10-8-13-23-19(16)25/h7,9,11,16H,1-6,8,10,12-14H2,(H,23,25)
InChIKeyLZFNFLLSLNMNPN-UHFFFAOYSA-N
MW451.36 g/mol
LogP3.68
Rot. Bonds10

About 4-(8-bromooctoxy)-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione

4-(8-bromooctoxy)-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 168911866) has the molecular formula C21H27BrN2O4 and a molecular weight of 451.36 g/mol. Its IUPAC name is 4-(8-bromooctoxy)-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-(8-bromooctoxy)-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID168911866
Molecular FormulaC21H27BrN2O4
Molecular Weight451.36 g/mol
Exact Mass450.12
IUPAC Name4-(8-bromooctoxy)-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1NCCCC1N1C(=O)c2cccc(OCCCCCCCCBr)c2C1=O
InChIInChI=1S/C21H27BrN2O4/c22-12-5-3-1-2-4-6-14-28-17-11-7-9-15-18(17)21(27)24(20(15)26)16-10-8-13-23-19(16)25/h7,9,11,16H,1-6,8,10,12-14H2,(H,23,25)
InChIKeyLZFNFLLSLNMNPN-UHFFFAOYSA-N
XLogP3.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(8-aminooctoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 121448705
4-(5-aminopentoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 146150393
2-(4-bromobutoxy)oxane;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[4-(oxan-2-yloxy)butoxy]isoindole-1,3-dione
CID 167561635
2-[(3R)-2-oxopiperidin-3-yl]isoindole-1,3-dione
CID 1494048
2-(2,6-dioxopiperidin-3-yl)-4-(11-oxododecoxy)isoindole-1,3-dione
CID 170374507
5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoic acid;methane
CID 159948017
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[5-(methylamino)pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
CID 167004668
2-(2,6-dioxopiperidin-3-yl)-4-ethoxyisoindole-1,3-dione;ethane
CID 166167636
2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethoxy)isoindole-1,3-dione
CID 155292487
2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]acetic acid
CID 150803876
tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]acetate
CID 167164099
4-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155292143

Frequently Asked Questions

What is the IUPAC name of 4-(8-bromooctoxy)-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-(8-bromooctoxy)-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 168911866) is 4-(8-bromooctoxy)-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-(8-bromooctoxy)-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-(8-bromooctoxy)-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione is O=C1NCCCC1N1C(=O)c2cccc(OCCCCCCCCBr)c2C1=O.
What is the InChIKey of 4-(8-bromooctoxy)-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is LZFNFLLSLNMNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O4/c22-12-5-3-1-2-4-6-14-28-17-11-7-9-15-18(17)21(27)24(20(15)26)16-10-8-13-23-19(16)25/h7,9,11,16H,1-6,8,10,12-14H2,(H,23,25).
What are the key properties of 4-(8-bromooctoxy)-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione?
4-(8-bromooctoxy)-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 451.36 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-bromooctoxy)-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 168911866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).