4-[4-(benzyloxy)phenyl]oxane-4-carboxylic acid

• ChemBase ID: 277430
• Molecular Formular: C19H20O4
• Molecular Mass: 312.3597
• Monoisotopic Mass: 312.13615912
• SMILES: C1(C(=O)O)(c2ccc(OCc3ccccc3)cc2)CCOCC1
• Canonical SMILES: OC(=O)C1(CCOCC1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C19H20O4/c20-18(21)19(10-12-22-13-11-19)16-6-8-17(9-7-16)23-14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,20,21)
• InChIKey: FYJYTASNASJXAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(benzyloxy)phenyl]oxane-4-carboxylic acid
• IUPAC Traditional name: 4-[4-(benzyloxy)phenyl]oxane-4-carboxylic acid
• Synonyms: 4-[4-(benzyloxy)phenyl]oxane-4-carboxylic acid

Database IDs

• MDL Number: MFCD20441514
• PubChem SID: 164333340
• PubChem CID: 54594633

CALCULATED PROPERTIES

• Acid pKa: 3.9274912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8750713
• LogD (pH = 7.4): 0.25510877
• Log P: 3.4542801
• Molar Refractivity: 87.0662 cm^3
• Polarizability: 33.953964 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 2.723

Product Information

• Purity: 95%