4-{[3-(4-fluorophenyl)phenyl]methyl}oxane-4-carboxylic acid

• ChemBase ID: 62202
• Molecular Formular: C19H19FO3
• Molecular Mass: 314.3507632
• Monoisotopic Mass: 314.13182269
• SMILES: C1(C(=O)O)(Cc2cc(c3ccc(cc3)F)ccc2)CCOCC1
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)CC1(CCOCC1)C(=O)O
• InChI: InChI=1S/C19H19FO3/c20-17-6-4-15(5-7-17)16-3-1-2-14(12-16)13-19(18(21)22)8-10-23-11-9-19/h1-7,12H,8-11,13H2,(H,21,22)
• InChIKey: PDSAGBAVSLUCDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(4-fluorophenyl)phenyl]methyl}oxane-4-carboxylic acid
• IUPAC Traditional name: 4-{[3-(4-fluorophenyl)phenyl]methyl}oxane-4-carboxylic acid
• Synonyms: 4-(4'-Fluoro-biphenyl-3-ylmethyl)-tetrahydro-pyran-4-carboxylic acid

Database IDs

• MDL Number: MFCD21605835
• PubChem SID: 162027941
• PubChem CID: 66509282

CALCULATED PROPERTIES

• Acid pKa: 4.368562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9613118
• LogD (pH = 7.4): 1.209938
• Log P: 4.1219745
• Molar Refractivity: 85.944 cm^3
• Polarizability: 34.278614 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false