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

C18H15NO4 — CID 804136

IUPAC[3-(2,5-dioxopyrrolidin-1-yl)phenyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)Oc1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C18H15NO4/c20-16-9-10-17(21)19(16)14-7-4-8-15(12-14)23-18(22)11-13-5-2-1-3-6-13/h1-8,12H,9-11H2
InChIKeyPXHHBLHFKDAUKE-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.49
Rot. Bonds4

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

[3-(2,5-dioxopyrrolidin-1-yl)phenyl] 2-phenylacetate (PubChem CID 804136) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is [3-(2,5-dioxopyrrolidin-1-yl)phenyl] 2-phenylacetate.

Molecular Properties

Compound Name[3-(2,5-dioxopyrrolidin-1-yl)phenyl] 2-phenylacetate
PubChem CID804136
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name[3-(2,5-dioxopyrrolidin-1-yl)phenyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)Oc1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C18H15NO4/c20-16-9-10-17(21)19(16)14-7-4-8-15(12-14)23-18(22)11-13-5-2-1-3-6-13/h1-8,12H,9-11H2
InChIKeyPXHHBLHFKDAUKE-UHFFFAOYSA-N
XLogP2.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.49
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] 2-phenylacetate?
The IUPAC name of [3-(2,5-dioxopyrrolidin-1-yl)phenyl] 2-phenylacetate (CID 804136) is [3-(2,5-dioxopyrrolidin-1-yl)phenyl] 2-phenylacetate.
What is the SMILES notation for [3-(2,5-dioxopyrrolidin-1-yl)phenyl] 2-phenylacetate?
The canonical SMILES for [3-(2,5-dioxopyrrolidin-1-yl)phenyl] 2-phenylacetate is O=C(Cc1ccccc1)Oc1cccc(N2C(=O)CCC2=O)c1.
What is the InChIKey of [3-(2,5-dioxopyrrolidin-1-yl)phenyl] 2-phenylacetate?
The InChIKey is PXHHBLHFKDAUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c20-16-9-10-17(21)19(16)14-7-4-8-15(12-14)23-18(22)11-13-5-2-1-3-6-13/h1-8,12H,9-11H2.
What are the key properties of [3-(2,5-dioxopyrrolidin-1-yl)phenyl] 2-phenylacetate?
[3-(2,5-dioxopyrrolidin-1-yl)phenyl] 2-phenylacetate has a molecular weight of 309.32 g/mol, XLogP of 2.49, 4 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] 2-phenylacetate is sourced from PubChem (CID 804136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).