2-phenyl-2-[3-(propan-2-yl)phenoxy]acetic acid

• ChemBase ID: 271977
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: C(C(=O)O)(Oc1cc(C(C)C)ccc1)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)Oc1cccc(c1)C(C)C
• InChI: InChI=1S/C17H18O3/c1-12(2)14-9-6-10-15(11-14)20-16(17(18)19)13-7-4-3-5-8-13/h3-12,16H,1-2H3,(H,18,19)
• InChIKey: UCKNOALUUJJXLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-[3-(propan-2-yl)phenoxy]acetic acid
• IUPAC Traditional name: 3-isopropylphenoxy(phenyl)acetic acid
• Synonyms: 2-phenyl-2-[3-(propan-2-yl)phenoxy]acetic acid

Database IDs

• MDL Number: MFCD09707710
• PubChem SID: 164327887
• PubChem CID: 21063794

CALCULATED PROPERTIES

• Acid pKa: 3.9407752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9085772
• LogD (pH = 7.4): 1.2829479
• Log P: 4.4749966
• Molar Refractivity: 77.1545 cm^3
• Polarizability: 30.231441 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.264

Product Information

• Purity: 95%