5-[3-(2,2-difluorobutoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H22F2N2O6 — CID 167691108

IUPAC5-[3-(2,2-difluorobutoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCCC(F)(F)COC1CC(Oc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C21H22F2N2O6/c1-2-21(22,23)10-30-12-7-13(8-12)31-11-3-4-14-15(9-11)20(29)25(19(14)28)16-5-6-17(26)24-18(16)27/h3-4,9,12-13,16H,2,5-8,10H2,1H3,(H,24,26,27)
InChIKeyRCZBJNJOWXICMU-UHFFFAOYSA-N
MW436.41 g/mol
LogP2.06
Rot. Bonds7

About 5-[3-(2,2-difluorobutoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-(2,2-difluorobutoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167691108) has the molecular formula C21H22F2N2O6 and a molecular weight of 436.41 g/mol. Its IUPAC name is 5-[3-(2,2-difluorobutoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[3-(2,2-difluorobutoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167691108
Molecular FormulaC21H22F2N2O6
Molecular Weight436.41 g/mol
Exact Mass436.14
IUPAC Name5-[3-(2,2-difluorobutoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCCC(F)(F)COC1CC(Oc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C21H22F2N2O6/c1-2-21(22,23)10-30-12-7-13(8-12)31-11-3-4-14-15(9-11)20(29)25(19(14)28)16-5-6-17(26)24-18(16)27/h3-4,9,12-13,16H,2,5-8,10H2,1H3,(H,24,26,27)
InChIKeyRCZBJNJOWXICMU-UHFFFAOYSA-N
XLogP2.06
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(2,2-difluoro-3-hydroxypropoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 165371283
2-(2,6-dioxopiperidin-3-yl)-5-(3-ethenylcyclobutyl)oxyisoindole-1,3-dione
CID 166769077
5-(4-aminocyclohexyl)oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176816727
5-(3,3-difluorobutoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167763432
2-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]acetaldehyde
CID 165371630
5-(2-chloroethoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 135147131
2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
CID 156828351
2-(2,6-dioxopiperidin-3-yl)-5-[(1S,3R)-3-(4-methoxypiperazin-1-yl)cyclopentyl]oxyisoindole-1,3-dione
CID 134441108
5-[2-(azetidin-3-yloxy)ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 156867219
2-(2,6-dioxopiperidin-3-yl)-5-[(2R)-2-methylbutoxy]isoindole-1,3-dione
CID 156729159
2-(2,6-dioxopiperidin-3-yl)-5-[4-(ethylamino)phenoxy]isoindole-1,3-dione
CID 174183634
2-(2,6-dioxopiperidin-3-yl)-5-[5-(methylamino)pentoxy]isoindole-1,3-dione;hydrochloride
CID 166064297

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluorobutoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[3-(2,2-difluorobutoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167691108) is 5-[3-(2,2-difluorobutoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[3-(2,2-difluorobutoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[3-(2,2-difluorobutoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CCC(F)(F)COC1CC(Oc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of 5-[3-(2,2-difluorobutoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is RCZBJNJOWXICMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O6/c1-2-21(22,23)10-30-12-7-13(8-12)31-11-3-4-14-15(9-11)20(29)25(19(14)28)16-5-6-17(26)24-18(16)27/h3-4,9,12-13,16H,2,5-8,10H2,1H3,(H,24,26,27).
What are the key properties of 5-[3-(2,2-difluorobutoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[3-(2,2-difluorobutoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 436.41 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluorobutoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167691108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).