ethyl 2-(anthracen-9-yl)-2-oxoacetate

• ChemBase ID: 80252
• Molecular Formular: C18H14O3
• Molecular Mass: 278.30196
• Monoisotopic Mass: 278.09429431
• SMILES: O=C(c1c2c(cc3ccccc13)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)c1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C18H14O3/c1-2-21-18(20)17(19)16-14-9-5-3-7-12(14)11-13-8-4-6-10-15(13)16/h3-11H,2H2,1H3
• InChIKey: NMSGHOZZHPACLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(anthracen-9-yl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(anthracen-9-yl)-2-oxoacetate
• Synonyms: ethyl 2-(9-anthryl)-2-oxoacetate

Database IDs

• MDL Number: MFCD00829433
• PubChem SID: 162067372
• PubChem CID: 256089

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2054763
• LogD (pH = 7.4): 4.2054763
• Log P: 4.2054763
• Molar Refractivity: 80.6738 cm^3
• Polarizability: 33.608456 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true