5-[(2-methylprop-2-en-1-yl)oxy]-2-phenyl-1-benzofuran-3-carboxylic acid

• ChemBase ID: 113314
• Molecular Formular: C19H16O4
• Molecular Mass: 308.32794
• Monoisotopic Mass: 308.10485899
• SMILES: c1(c(oc2c1cc(OCC(=C)C)cc2)c1ccccc1)C(=O)O
• Canonical SMILES: CC(=C)COc1ccc2c(c1)c(C(=O)O)c(o2)c1ccccc1
• InChI: InChI=1S/C19H16O4/c1-12(2)11-22-14-8-9-16-15(10-14)17(19(20)21)18(23-16)13-6-4-3-5-7-13/h3-10H,1,11H2,2H3,(H,20,21)
• InChIKey: MLLZKUQZGFNQNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-methylprop-2-en-1-yl)oxy]-2-phenyl-1-benzofuran-3-carboxylic acid
• IUPAC Traditional name: 5-[(2-methylprop-2-en-1-yl)oxy]-2-phenyl-1-benzofuran-3-carboxylic acid
• Synonyms: 5-[(2-Methylprop-2-en-1-yl)oxy]-2-phenyl-1-benzofuran-3-carboxylic acid

Database IDs

• MDL Number: MFCD02081846
• PubChem SID: 162098348
• PubChem CID: 702022

CALCULATED PROPERTIES

• Acid pKa: 4.263873
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9156861
• LogD (pH = 7.4): 1.1851214
• Log P: 4.1741185
• Molar Refractivity: 87.0769 cm^3
• Polarizability: 35.83253 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.018

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds