4-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]benzoic acid

• ChemBase ID: 193554
• Molecular Formular: C17H18O6
• Molecular Mass: 318.32122
• Monoisotopic Mass: 318.1103383
• SMILES: C(=O)(c1ccc(OCC(COc2ccc(cc2)OC)O)cc1)O
• Canonical SMILES: COc1ccc(cc1)OCC(COc1ccc(cc1)C(=O)O)O
• InChI: InChI=1S/C17H18O6/c1-21-14-6-8-16(9-7-14)23-11-13(18)10-22-15-4-2-12(3-5-15)17(19)20/h2-9,13,18H,10-11H2,1H3,(H,19,20)
• InChIKey: TXOSOHKVAGCXDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]benzoic acid
• IUPAC Traditional name: 4-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]benzoic acid

Database IDs

• PubChem SID: 164249464
• PubChem CID: 3237292

CALCULATED PROPERTIES

• Acid pKa: 4.358723
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1594086
• LogD (pH = 7.4): -0.5902734
• Log P: 2.3292007
• Molar Refractivity: 82.7553 cm^3
• Polarizability: 32.30082 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds