4-phenyl-3-[4-(propan-2-yloxy)phenyl]butanoic acid

• ChemBase ID: 193531
• Molecular Formular: C19H22O3
• Molecular Mass: 298.37618
• Monoisotopic Mass: 298.15689456
• SMILES: C(CC(=O)O)(c1ccc(OC(C)C)cc1)Cc1ccccc1
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)OC(C)C)Cc1ccccc1
• InChI: InChI=1S/C19H22O3/c1-14(2)22-18-10-8-16(9-11-18)17(13-19(20)21)12-15-6-4-3-5-7-15/h3-11,14,17H,12-13H2,1-2H3,(H,20,21)
• InChIKey: WIUVDIRRVSPRNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-3-[4-(propan-2-yloxy)phenyl]butanoic acid
• IUPAC Traditional name: 3-(4-isopropoxyphenyl)-4-phenylbutanoic acid

Database IDs

• PubChem SID: 164249441
• PubChem CID: 2957132

CALCULATED PROPERTIES

• Acid pKa: 4.268877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2829366
• LogD (pH = 7.4): 1.5512348
• Log P: 4.5366664
• Molar Refractivity: 86.8418 cm^3
• Polarizability: 34.001606 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds