3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid

C17H13NO4 — CID 2827750

IUPAC3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO4/c19-15(20)10-14(11-6-2-1-3-7-11)18-16(21)12-8-4-5-9-13(12)17(18)22/h1-9,14H,10H2,(H,19,20)
InChIKeyVXNFNYYAZGURGL-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.50
Rot. Bonds4

About 3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid

3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid (PubChem CID 2827750) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
PubChem CID2827750
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO4/c19-15(20)10-14(11-6-2-1-3-7-11)18-16(21)12-8-4-5-9-13(12)17(18)22/h1-9,14H,10H2,(H,19,20)
InChIKeyVXNFNYYAZGURGL-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-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid (CID 2827750) is 3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid is O=C(O)CC(c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid?
The InChIKey is VXNFNYYAZGURGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c19-15(20)10-14(11-6-2-1-3-7-11)18-16(21)12-8-4-5-9-13(12)17(18)22/h1-9,14H,10H2,(H,19,20).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid?
3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic 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-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 2827750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).