2-[2-methyl-5-(propan-2-yl)phenoxy]-2-phenylacetic acid

• ChemBase ID: 271906
• Molecular Formular: C18H20O3
• Molecular Mass: 284.3496
• Monoisotopic Mass: 284.1412445
• SMILES: O(c1cc(ccc1C)C(C)C)C(C(=O)O)c1ccccc1
• Canonical SMILES: CC(c1ccc(c(c1)OC(c1ccccc1)C(=O)O)C)C
• InChI: InChI=1S/C18H20O3/c1-12(2)15-10-9-13(3)16(11-15)21-17(18(19)20)14-7-5-4-6-8-14/h4-12,17H,1-3H3,(H,19,20)
• InChIKey: TYACYRFQMPYCCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-methyl-5-(propan-2-yl)phenoxy]-2-phenylacetic acid
• IUPAC Traditional name: 5-isopropyl-2-methylphenoxy(phenyl)acetic acid
• Synonyms: 2-[2-methyl-5-(propan-2-yl)phenoxy]-2-phenylacetic acid

Database IDs

• MDL Number: MFCD13719335
• PubChem SID: 164327816
• PubChem CID: 43516933

CALCULATED PROPERTIES

• Acid pKa: 4.0253253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5032349
• LogD (pH = 7.4): 1.8440536
• Log P: 4.9884176
• Molar Refractivity: 82.1957 cm^3
• Polarizability: 31.997288 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.763

Product Information

• Purity: 95%