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

C27H32N2O4 — CID 141341745

IUPAC3-[7-(4-octoxyphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCCCCCCCOc1ccc(-c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C27H32N2O4/c1-2-3-4-5-6-7-17-33-20-13-11-19(12-14-20)21-9-8-10-22-23(21)18-29(27(22)32)24-15-16-25(30)28-26(24)31/h8-14,24H,2-7,15-18H2,1H3,(H,28,30,31)
InChIKeyQHTDKGBLURKORV-UHFFFAOYSA-N
MW448.56 g/mol
LogP4.85
Rot. Bonds10

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

3-[7-(4-octoxyphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 141341745) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 3-[7-(4-octoxyphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-(4-octoxyphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID141341745
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name3-[7-(4-octoxyphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCCCCCCCOc1ccc(-c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C27H32N2O4/c1-2-3-4-5-6-7-17-33-20-13-11-19(12-14-20)21-9-8-10-22-23(21)18-29(27(22)32)24-15-16-25(30)28-26(24)31/h8-14,24H,2-7,15-18H2,1H3,(H,28,30,31)
InChIKeyQHTDKGBLURKORV-UHFFFAOYSA-N
XLogP4.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[7-(4-octoxyphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-(7-decoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-ethoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-heptoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-nonoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-octoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(3-oxo-7-undecoxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 159605896
3-[3-oxo-7-(4-propanoylphenyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166418922
3-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167940424
icosyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 73294184
3-[7-[4-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166416351
3-[3-oxo-7-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155673284
3-[7-[4-(difluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166416348
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N-(2-ethoxyethyl)benzamide
CID 166423082
3-[7-[7-(cyclohexylamino)heptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156788820
tert-butyl 7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]heptanoate
CID 171481123
tert-butyl 10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]decanoate
CID 171481158
5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N-(4-methylphenyl)pentanamide
CID 166701161

Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-octoxyphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-(4-octoxyphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 141341745) is 3-[7-(4-octoxyphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-(4-octoxyphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-(4-octoxyphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCCCCCCCOc1ccc(-c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of 3-[7-(4-octoxyphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QHTDKGBLURKORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-2-3-4-5-6-7-17-33-20-13-11-19(12-14-20)21-9-8-10-22-23(21)18-29(27(22)32)24-15-16-25(30)28-26(24)31/h8-14,24H,2-7,15-18H2,1H3,(H,28,30,31).
What are the key properties of 3-[7-(4-octoxyphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-(4-octoxyphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 448.56 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4-octoxyphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 141341745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).