ethyl 4-(5-fluoro-2-methoxyphenyl)-2,4-dioxobutanoate

• ChemBase ID: 71730
• Molecular Formular: C13H13FO5
• Molecular Mass: 268.2377232
• Monoisotopic Mass: 268.07470174
• SMILES: c1cc(cc(c1OC)C(=O)CC(=O)C(=O)OCC)F
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)c1cc(F)ccc1OC
• InChI: InChI=1S/C13H13FO5/c1-3-19-13(17)11(16)7-10(15)9-6-8(14)4-5-12(9)18-2/h4-6H,3,7H2,1-2H3
• InChIKey: ITPCRIFSWAGHTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(5-fluoro-2-methoxyphenyl)-2,4-dioxobutanoate
• IUPAC Traditional name: ethyl 4-(5-fluoro-2-methoxyphenyl)-2,4-dioxobutanoate
• Synonyms: Ethyl 4-(5-fluoro-2-methoxyphenyl)-2,4-dioxobutanoate

Database IDs

• PubChem SID: 162103691
• PubChem CID: 53371449

CALCULATED PROPERTIES

• Acid pKa: 8.395948
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4328563
• LogD (pH = 7.4): 2.3916736
• Log P: 2.4334075
• Molar Refractivity: 64.3482 cm^3
• Polarizability: 24.60806 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT