4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxybenzoic acid

• ChemBase ID: 37282
• Molecular Formular: C16H14ClFO4
• Molecular Mass: 324.7313632
• Monoisotopic Mass: 324.05646483
• SMILES: c1cc(cc(c1OCc1ccc(cc1Cl)F)OCC)C(=O)O
• Canonical SMILES: CCOc1cc(ccc1OCc1ccc(cc1Cl)F)C(=O)O
• InChI: InChI=1S/C16H14ClFO4/c1-2-21-15-7-10(16(19)20)4-6-14(15)22-9-11-3-5-12(18)8-13(11)17/h3-8H,2,9H2,1H3,(H,19,20)
• InChIKey: BXCIJVXPFHZBEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxybenzoic acid
• IUPAC Traditional name: 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxybenzoic acid
• Synonyms: 4-[(2-Chloro-4-fluorobenzyl)oxy]-3-ethoxybenzoic acid

Database IDs

• MDL Number: MFCD12028127
• PubChem SID: 161000589
• PubChem CID: 25220493

CALCULATED PROPERTIES

• Acid pKa: 4.131988
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7602627
• LogD (pH = 7.4): 1.064955
• Log P: 4.1435137
• Molar Refractivity: 80.623 cm^3
• Polarizability: 30.757612 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false