[3-(2,5-dioxopyrrolidin-1-yl)phenyl] benzoate

C17H13NO4 — CID 800098

IUPAC[3-(2,5-dioxopyrrolidin-1-yl)phenyl] benzoate
SMILESO=C(Oc1cccc(N2C(=O)CCC2=O)c1)c1ccccc1
InChIInChI=1S/C17H13NO4/c19-15-9-10-16(20)18(15)13-7-4-8-14(11-13)22-17(21)12-5-2-1-3-6-12/h1-8,11H,9-10H2
InChIKeyDWRFUABMTVBHDC-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.56
Rot. Bonds3

About [3-(2,5-dioxopyrrolidin-1-yl)phenyl] benzoate

[3-(2,5-dioxopyrrolidin-1-yl)phenyl] benzoate (PubChem CID 800098) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is [3-(2,5-dioxopyrrolidin-1-yl)phenyl] benzoate.

Molecular Properties

Compound Name[3-(2,5-dioxopyrrolidin-1-yl)phenyl] benzoate
PubChem CID800098
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name[3-(2,5-dioxopyrrolidin-1-yl)phenyl] benzoate
SMILESO=C(Oc1cccc(N2C(=O)CCC2=O)c1)c1ccccc1
InChIInChI=1S/C17H13NO4/c19-15-9-10-16(20)18(15)13-7-4-8-14(11-13)22-17(21)12-5-2-1-3-6-12/h1-8,11H,9-10H2
InChIKeyDWRFUABMTVBHDC-UHFFFAOYSA-N
XLogP2.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dioxopyrrolidin-1-yl)phenyl] benzoate?
The IUPAC name of [3-(2,5-dioxopyrrolidin-1-yl)phenyl] benzoate (CID 800098) is [3-(2,5-dioxopyrrolidin-1-yl)phenyl] benzoate.
What is the SMILES notation for [3-(2,5-dioxopyrrolidin-1-yl)phenyl] benzoate?
The canonical SMILES for [3-(2,5-dioxopyrrolidin-1-yl)phenyl] benzoate is O=C(Oc1cccc(N2C(=O)CCC2=O)c1)c1ccccc1.
What is the InChIKey of [3-(2,5-dioxopyrrolidin-1-yl)phenyl] benzoate?
The InChIKey is DWRFUABMTVBHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c19-15-9-10-16(20)18(15)13-7-4-8-14(11-13)22-17(21)12-5-2-1-3-6-12/h1-8,11H,9-10H2.
What are the key properties of [3-(2,5-dioxopyrrolidin-1-yl)phenyl] benzoate?
[3-(2,5-dioxopyrrolidin-1-yl)phenyl] benzoate has a molecular weight of 295.29 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dioxopyrrolidin-1-yl)phenyl] benzoate is sourced from PubChem (CID 800098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).