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

C20H20F2N2O7 — CID 165371283

IUPAC5-[3-(2,2-difluoro-3-hydroxypropoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(OC4CC(OCC(F)(F)CO)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C20H20F2N2O7/c21-20(22,8-25)9-30-11-5-12(6-11)31-10-1-2-13-14(7-10)19(29)24(18(13)28)15-3-4-16(26)23-17(15)27/h1-2,7,11-12,15,25H,3-6,8-9H2,(H,23,26,27)
InChIKeyZLMNGIHSFJYJFT-UHFFFAOYSA-N
MW438.38 g/mol
LogP0.64
Rot. Bonds7

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

5-[3-(2,2-difluoro-3-hydroxypropoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 165371283) has the molecular formula C20H20F2N2O7 and a molecular weight of 438.38 g/mol. Its IUPAC name is 5-[3-(2,2-difluoro-3-hydroxypropoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[3-(2,2-difluoro-3-hydroxypropoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID165371283
Molecular FormulaC20H20F2N2O7
Molecular Weight438.38 g/mol
Exact Mass438.12
IUPAC Name5-[3-(2,2-difluoro-3-hydroxypropoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(OC4CC(OCC(F)(F)CO)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C20H20F2N2O7/c21-20(22,8-25)9-30-11-5-12(6-11)31-10-1-2-13-14(7-10)19(29)24(18(13)28)15-3-4-16(26)23-17(15)27/h1-2,7,11-12,15,25H,3-6,8-9H2,(H,23,26,27)
InChIKeyZLMNGIHSFJYJFT-UHFFFAOYSA-N
XLogP0.64
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(2,2-difluorobutoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167691108
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-[(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)-1,3-dioxoisoindol-5-yl] 2-aminoacetate
CID 175130469
2-(2,6-dioxopiperidin-3-yl)-5-(6-oxoheptoxy)isoindole-1,3-dione
CID 134489038
8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyoctanal
CID 170704041
[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl trifluoromethanesulfonate
CID 168872038

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoro-3-hydroxypropoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[3-(2,2-difluoro-3-hydroxypropoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 165371283) is 5-[3-(2,2-difluoro-3-hydroxypropoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[3-(2,2-difluoro-3-hydroxypropoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[3-(2,2-difluoro-3-hydroxypropoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(OC4CC(OCC(F)(F)CO)C4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[3-(2,2-difluoro-3-hydroxypropoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is ZLMNGIHSFJYJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O7/c21-20(22,8-25)9-30-11-5-12(6-11)31-10-1-2-13-14(7-10)19(29)24(18(13)28)15-3-4-16(26)23-17(15)27/h1-2,7,11-12,15,25H,3-6,8-9H2,(H,23,26,27).
What are the key properties of 5-[3-(2,2-difluoro-3-hydroxypropoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[3-(2,2-difluoro-3-hydroxypropoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 438.38 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluoro-3-hydroxypropoxy)cyclobutyl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 165371283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).