3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid

C17H13NO4 — CID 17341627

IUPAC3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO4/c19-15(20)10-7-11-5-8-12(9-6-11)18-16(21)13-3-1-2-4-14(13)17(18)22/h1-6,8-9H,7,10H2,(H,19,20)
InChIKeyZJLXCEVYBDNGMG-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.50
Rot. Bonds4

About 3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid

3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid (PubChem CID 17341627) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid
PubChem CID17341627
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO4/c19-15(20)10-7-11-5-8-12(9-6-11)18-16(21)13-3-1-2-4-14(13)17(18)22/h1-6,8-9H,7,10H2,(H,19,20)
InChIKeyZJLXCEVYBDNGMG-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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid (CID 17341627) is 3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid is O=C(O)CCc1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid?
The InChIKey is ZJLXCEVYBDNGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c19-15(20)10-7-11-5-8-12(9-6-11)18-16(21)13-3-1-2-4-14(13)17(18)22/h1-6,8-9H,7,10H2,(H,19,20).
What are the key properties of 3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid?
3-[4-(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-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 17341627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).