tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]propanoate

C23H25NO5 — CID 69213221

IUPACtert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOc1cccc(CCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C23H25NO5/c1-23(2,3)29-20(25)12-14-28-17-8-6-7-16(15-17)11-13-24-21(26)18-9-4-5-10-19(18)22(24)27/h4-10,15H,11-14H2,1-3H3
InChIKeyLDVGLRJFENATRV-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.64
Rot. Bonds7

About tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]propanoate

tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]propanoate (PubChem CID 69213221) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]propanoate
PubChem CID69213221
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Nametert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOc1cccc(CCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C23H25NO5/c1-23(2,3)29-20(25)12-14-28-17-8-6-7-16(15-17)11-13-24-21(26)18-9-4-5-10-19(18)22(24)27/h4-10,15H,11-14H2,1-3H3
InChIKeyLDVGLRJFENATRV-UHFFFAOYSA-N
XLogP3.64
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]propanoate
CID 134839808
methyl 2-[3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]acetate
CID 14917019
2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione
CID 67316748
tert-butyl 3-[3-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate
CID 18616265
tert-butyl 3-(3-tert-butylphenoxy)propanoate
CID 116659158
[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 155179926
tert-butyl 3-[3-(trifluoromethyl)phenoxy]propanoate
CID 116659124
2-[3-[3-(chloromethyl)phenoxy]propyl]isoindole-1,3-dione
CID 13452204
tert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate
CID 134509436
4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]butanoic acid
CID 11725612
2-[2-(3-propoxyphenoxy)ethyl]isoindole-1,3-dione
CID 69097570
tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate
CID 139517006

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]propanoate?
The IUPAC name of tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]propanoate (CID 69213221) is tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]propanoate?
The canonical SMILES for tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]propanoate is CC(C)(C)OC(=O)CCOc1cccc(CCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]propanoate?
The InChIKey is LDVGLRJFENATRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-23(2,3)29-20(25)12-14-28-17-8-6-7-16(15-17)11-13-24-21(26)18-9-4-5-10-19(18)22(24)27/h4-10,15H,11-14H2,1-3H3.
What are the key properties of tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]propanoate?
tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]propanoate has a molecular weight of 395.46 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]propanoate is sourced from PubChem (CID 69213221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).