2-[(4-fluorophenyl)methoxy]-3-methoxybenzoic acid

• ChemBase ID: 37257
• Molecular Formular: C15H13FO4
• Molecular Mass: 276.2597232
• Monoisotopic Mass: 276.07978712
• SMILES: c1cc(c(c(c1)OC)OCc1ccc(cc1)F)C(=O)O
• Canonical SMILES: COc1cccc(c1OCc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C15H13FO4/c1-19-13-4-2-3-12(15(17)18)14(13)20-9-10-5-7-11(16)8-6-10/h2-8H,9H2,1H3,(H,17,18)
• InChIKey: FCTXQBRDRZFPFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)methoxy]-3-methoxybenzoic acid
• IUPAC Traditional name: 2-[(4-fluorophenyl)methoxy]-3-methoxybenzoic acid
• Synonyms: 2-[(4-Fluorobenzyl)oxy]-3-methoxybenzoic acid

Database IDs

• MDL Number: MFCD04488434
• PubChem SID: 161000564
• PubChem CID: 964404

CALCULATED PROPERTIES

• Acid pKa: 3.4760342
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1679579
• LogD (pH = 7.4): -0.19974402
• Log P: 3.1826613
• Molar Refractivity: 71.0696 cm^3
• Polarizability: 26.994303 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false