3-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]propanoic acid

C17H21NO7 — CID 14462388

IUPAC3-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H21NO7/c19-15(20)5-7-23-9-11-25-12-10-24-8-6-18-16(21)13-3-1-2-4-14(13)17(18)22/h1-4H,5-12H2,(H,19,20)
InChIKeyXMSDRSYXLUAWFR-UHFFFAOYSA-N
MW351.36 g/mol
LogP0.81
Rot. Bonds12

About 3-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 14462388) has the molecular formula C17H21NO7 and a molecular weight of 351.36 g/mol. Its IUPAC name is 3-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID14462388
Molecular FormulaC17H21NO7
Molecular Weight351.36 g/mol
Exact Mass351.13
IUPAC Name3-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H21NO7/c19-15(20)5-7-23-9-11-25-12-10-24-8-6-18-16(21)13-3-1-2-4-14(13)17(18)22/h1-4H,5-12H2,(H,19,20)
InChIKeyXMSDRSYXLUAWFR-UHFFFAOYSA-N
XLogP0.81
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 12692562
tert-butyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]propanoate
CID 134839808
2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethyl acetate
CID 16720658
2-[2-(2-phenylmethoxyethoxy)ethyl]isoindole-1,3-dione
CID 51354396
2-[2-[2-(2-bromoethoxy)ethoxy]ethyl]isoindole-1,3-dione
CID 13028612
2-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]isoindole-1,3-dione
CID 156773068
2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethyl hypoiodite
CID 143275850
2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 155179726
[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
3-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoic acid
CID 67514110
3-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[2-[[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2-carboxyethoxy)-5,5-bis(2-carboxyethoxymethyl)-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[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]propanoylamino]propoxy]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,2-bis(2-carboxyethoxymethyl)-4-oxohexoxy]propanoic acid
CID 161186513
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]propanoic acid (CID 14462388) is 3-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCOCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is XMSDRSYXLUAWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO7/c19-15(20)5-7-23-9-11-25-12-10-24-8-6-18-16(21)13-3-1-2-4-14(13)17(18)22/h1-4H,5-12H2,(H,19,20).
What are the key properties of 3-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 351.36 g/mol, XLogP of 0.81, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 14462388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).