3-ethoxy-4-(2-phenoxyethoxy)benzoic acid

• ChemBase ID: 232104
• Molecular Formular: C17H18O5
• Molecular Mass: 302.32182
• Monoisotopic Mass: 302.11542368
• SMILES: C(=O)(c1cc(c(cc1)OCCOc1ccccc1)OCC)O
• Canonical SMILES: CCOc1cc(ccc1OCCOc1ccccc1)C(=O)O
• InChI: InChI=1S/C17H18O5/c1-2-20-16-12-13(17(18)19)8-9-15(16)22-11-10-21-14-6-4-3-5-7-14/h3-9,12H,2,10-11H2,1H3,(H,18,19)
• InChIKey: WODYIEDJGMSCBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-(2-phenoxyethoxy)benzoic acid
• IUPAC Traditional name: 3-ethoxy-4-(2-phenoxyethoxy)benzoic acid
• Synonyms: 3-Ethoxy-4-(2-phenoxy-ethoxy)-benzoic acid

Database IDs

• MDL Number: MFCD03988230
• PubChem SID: 164288014
• PubChem CID: 2433229

CALCULATED PROPERTIES

• Acid pKa: 4.1348124
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9357812
• LogD (pH = 7.4): 0.2396103
• Log P: 3.3163438
• Molar Refractivity: 81.5414 cm^3
• Polarizability: 31.655691 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.961

Product Information

• Purity: 95%