5-[5-methyl-2-(propan-2-yl)phenoxymethyl]furan-2-carboxylic acid

• ChemBase ID: 192097
• Molecular Formular: C16H18O4
• Molecular Mass: 274.31172
• Monoisotopic Mass: 274.12050906
• SMILES: c1(oc(cc1)COc1c(ccc(c1)C)C(C)C)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)OCc1ccc(o1)C(=O)O)C(C)C
• InChI: InChI=1S/C16H18O4/c1-10(2)13-6-4-11(3)8-15(13)19-9-12-5-7-14(20-12)16(17)18/h4-8,10H,9H2,1-3H3,(H,17,18)
• InChIKey: FQHIFXZRIGVLRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-methyl-2-(propan-2-yl)phenoxymethyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-(2-isopropyl-5-methylphenoxymethyl)furan-2-carboxylic acid

Database IDs

• PubChem SID: 164248007
• PubChem CID: 725868

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5771478
• LogD (pH = 7.4): 0.47667715
• Log P: 3.9363089
• Molar Refractivity: 75.8904 cm^3
• Polarizability: 28.856274 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds