2-[3-(3-phenoxypropoxy)phenyl]acetic acid

• ChemBase ID: 245422
• Molecular Formular: C17H18O4
• Molecular Mass: 286.32242
• Monoisotopic Mass: 286.12050906
• SMILES: C(=O)(Cc1cc(OCCCOc2ccccc2)ccc1)O
• Canonical SMILES: OC(=O)Cc1cccc(c1)OCCCOc1ccccc1
• InChI: InChI=1S/C17H18O4/c18-17(19)13-14-6-4-9-16(12-14)21-11-5-10-20-15-7-2-1-3-8-15/h1-4,6-9,12H,5,10-11,13H2,(H,18,19)
• InChIKey: YFNFXBRSLAFSQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-phenoxypropoxy)phenyl]acetic acid
• IUPAC Traditional name: [3-(3-phenoxypropoxy)phenyl]acetic acid
• Synonyms: 2-[3-(3-phenoxypropoxy)phenyl]acetic acid

Database IDs

• MDL Number: MFCD23144062
• PubChem SID: 164301332
• PubChem CID: 61398017

CALCULATED PROPERTIES

• Acid pKa: 4.079893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.724387
• LogD (pH = 7.4): 0.045862686
• Log P: 3.1573322
• Molar Refractivity: 79.2464 cm^3
• Polarizability: 30.990566 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 3.473

Product Information

• Purity: 95%