4-(2-butyl-1-benzofuran-3-carbonyl)phenol

• ChemBase ID: 58801
• Molecular Formular: C19H18O3
• Molecular Mass: 294.34442
• Monoisotopic Mass: 294.12559444
• SMILES: c1ccc2oc(c(c2c1)C(=O)c1ccc(cc1)O)CCCC
• Canonical SMILES: CCCCc1oc2c(c1C(=O)c1ccc(cc1)O)cccc2
• InChI: InChI=1S/C19H18O3/c1-2-3-7-17-18(15-6-4-5-8-16(15)22-17)19(21)13-9-11-14(20)12-10-13/h4-6,8-12,20H,2-3,7H2,1H3
• InChIKey: ZHGKQUXXASLVQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-butyl-1-benzofuran-3-carbonyl)phenol
• IUPAC Traditional name: 4-(2-butyl-1-benzofuran-3-carbonyl)phenol
• Synonyms: (2-Butyl-1-benzofuran-3-yl)(4-hydroxyphenyl)-methanone; (2-Butyl-benzofuran-3-yl)-(4-hydroxy-phenyl)-methanone; (2-Butylbenzofuran-3-yl)-(4-hydroxyphenyl)ketone; 2-Butyl-3-(4-hydroxybenzoyl)benzofuran

Database IDs

• CAS Number: 52490-15-0
• MDL Number: MFCD00040947
• PubChem SID: 162063564
• PubChem CID: 96670

CALCULATED PROPERTIES

• Acid pKa: 7.796663
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8972044
• LogD (pH = 7.4): 4.7540336
• Log P: 4.899378
• Molar Refractivity: 86.3312 cm^3
• Polarizability: 34.280125 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 120-122°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - B691950

Inhibitor of enzyme.

REFERENCES

• Stieger, H.R., et al.: Eur. J. Clin. Pharmacol, 55, 807 (2000)