methyl 4-(2-fluoro-4-methoxyphenyl)-2,4-dioxobutanoate

• ChemBase ID: 249885
• Molecular Formular: C12H11FO5
• Molecular Mass: 254.2111432
• Monoisotopic Mass: 254.05905167
• SMILES: c1(C(=O)CC(=O)C(=O)OC)c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)C(=O)CC(=O)C(=O)OC
• InChI: InChI=1S/C12H11FO5/c1-17-7-3-4-8(9(13)5-7)10(14)6-11(15)12(16)18-2/h3-5H,6H2,1-2H3
• InChIKey: ZNRHAWLHVVOQQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-fluoro-4-methoxyphenyl)-2,4-dioxobutanoate
• IUPAC Traditional name: methyl 4-(2-fluoro-4-methoxyphenyl)-2,4-dioxobutanoate
• Synonyms: methyl 4-(2-fluoro-4-methoxyphenyl)-2,4-dioxobutanoate

Database IDs

• MDL Number: MFCD07323302
• PubChem SID: 164305795
• PubChem CID: 4962771

CALCULATED PROPERTIES

• Acid pKa: 8.12841
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0755796
• LogD (pH = 7.4): 2.0022416
• Log P: 2.0765996
• Molar Refractivity: 59.5996 cm^3
• Polarizability: 22.791916 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 1.253

Product Information

• Purity: 95%