methyl 2-{4-[4-(acetyloxy)phenyl]-3-fluorophenyl}propanoate

• ChemBase ID: 159005
• Molecular Formular: C18H17FO4
• Molecular Mass: 316.3235832
• Monoisotopic Mass: 316.11108724
• SMILES: c1(c(ccc(c1)C(C(=O)OC)C)c1ccc(cc1)OC(=O)C)F
• Canonical SMILES: COC(=O)C(c1ccc(c(c1)F)c1ccc(cc1)OC(=O)C)C
• InChI: InChI=1S/C18H17FO4/c1-11(18(21)22-3)14-6-9-16(17(19)10-14)13-4-7-15(8-5-13)23-12(2)20/h4-11H,1-3H3
• InChIKey: PPSZEZRRJWMPME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4-[4-(acetyloxy)phenyl]-3-fluorophenyl}propanoate
• IUPAC Traditional name: methyl 2-{4-[4-(acetyloxy)phenyl]-3-fluorophenyl}propanoate
• Synonyms: 4'-(Acetyloxy)-2-fluoro-α-methyl-[1,1'-Biphenyl]-4-acetic Acid Methyl Ester; Methyl 2-(4’-Acetoxy-2-fluoro-biphenyl-4-yl)-propionate; 2-(4'-Acetoxy-2-fluoro-biphenyl-4-yl)-propionic Acid Methyl Ester; methyl 2-(4'-acetoxy-2-fluorobiphenyl-4-yl)propanoate

Database IDs

• CAS Number: 215175-84-1
• PubChem SID: 162253140
• PubChem CID: 18693708

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6970627
• LogD (pH = 7.4): 3.6970627
• Log P: 3.6970627
• Molar Refractivity: 83.1942 cm^3
• Polarizability: 33.479454 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid

Product Information

• Purity: 98%