4-{2-[5-methyl-2-(propan-2-yl)phenoxy]acetamido}benzoic acid

• ChemBase ID: 209317
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: c1(c(ccc(c1)C)C(C)C)OCC(=O)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)O)COc1cc(C)ccc1C(C)C
• InChI: InChI=1S/C19H21NO4/c1-12(2)16-9-4-13(3)10-17(16)24-11-18(21)20-15-7-5-14(6-8-15)19(22)23/h4-10,12H,11H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: XOSYEAWJNJBWIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[5-methyl-2-(propan-2-yl)phenoxy]acetamido}benzoic acid
• IUPAC Traditional name: 4-[2-(2-isopropyl-5-methylphenoxy)acetamido]benzoic acid

Database IDs

• PubChem SID: 164265227
• PubChem CID: 704244

CALCULATED PROPERTIES

• Acid pKa: 4.1559906
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7834518
• LogD (pH = 7.4): 1.0809581
• Log P: 4.143873
• Molar Refractivity: 93.3713 cm^3
• Polarizability: 35.016754 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds