2,5-dioxopyrrolidin-1-yl 2-(anthracen-9-yl)acetate

• ChemBase ID: 160724
• Molecular Formular: C20H15NO4
• Molecular Mass: 333.3374
• Monoisotopic Mass: 333.10010797
• SMILES: c1ccc2c(c1)c(c1c(c2)cccc1)CC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(Cc1c2ccccc2cc2c1cccc2)ON1C(=O)CCC1=O
• InChI: InChI=1S/C20H15NO4/c22-18-9-10-19(23)21(18)25-20(24)12-17-15-7-3-1-5-13(15)11-14-6-2-4-8-16(14)17/h1-8,11H,9-10,12H2
• InChIKey: LOHPSCVBJVUCMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 2-(anthracen-9-yl)acetate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 2-(anthracen-9-yl)acetate
• Synonyms: 2,5-Dioxopyrrolidin-1-yl 2-(Anthracen-2-yl)acetate; 2-Anthraceneacetic Acid 2,5-Dioxo-1-pyrrolidinyl Ester

Database IDs

• PubChem SID: 162254859
• PubChem CID: 71313448

CALCULATED PROPERTIES

• Acid pKa: 17.70806
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.959533
• LogD (pH = 7.4): 2.959533
• Log P: 2.959533
• Molar Refractivity: 90.8198 cm^3
• Polarizability: 37.712025 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A678420

A 2-substituted derivative of the polycyclic aromatic hydrocarbon (PAH) Anthracene (A678400).