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

C17H13NO4 — CID 70566223

IUPAC3-[2-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO4/c19-15(20)10-9-11-5-1-4-8-14(11)18-16(21)12-6-2-3-7-13(12)17(18)22/h1-8H,9-10H2,(H,19,20)
InChIKeyAQHOYHDJKADZIJ-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.50
Rot. Bonds4

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

3-[2-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid (PubChem CID 70566223) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-[2-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid
PubChem CID70566223
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name3-[2-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO4/c19-15(20)10-9-11-5-1-4-8-14(11)18-16(21)12-6-2-3-7-13(12)17(18)22/h1-8H,9-10H2,(H,19,20)
InChIKeyAQHOYHDJKADZIJ-UHFFFAOYSA-N
XLogP2.50
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1,3-dioxoisoindol-2-yl)phenyl]-N,N-dimethylpropanamide
CID 168517550
3-[2-(3,5-dioxomorpholin-4-yl)phenyl]propanoic acid
CID 107272642
3-[2-(2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid
CID 114007858
3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid
CID 17341627
2-(2-hexylphenyl)isoindole-1,3-dione
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2-[2-(2-pyridin-2-ylethyl)phenyl]isoindole-1,3-dione
CID 168516332
3-[2-(2-oxopiperidin-1-yl)phenyl]propanoic acid
CID 107273661
3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 28807045
3-(2-methyl-1-oxo-3H-isoindol-4-yl)propanoic acid
CID 84724459
3-[2-(3-ethylazetidin-1-yl)phenyl]propanoic acid
CID 107274220
5-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]phenyl]pentanoic acid
CID 56676513
2-(2,3-diethylphenyl)isoindole-1,3-dione
CID 67993045

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid?
The IUPAC name of 3-[2-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid (CID 70566223) is 3-[2-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid is O=C(O)CCc1ccccc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-[2-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid?
The InChIKey is AQHOYHDJKADZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c19-15(20)10-9-11-5-1-4-8-14(11)18-16(21)12-6-2-3-7-13(12)17(18)22/h1-8H,9-10H2,(H,19,20).
What are the key properties of 3-[2-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid?
3-[2-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid has a molecular weight of 295.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 70566223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).