4-[5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-2-yl]-2-methoxyphenol

• ChemBase ID: 304909
• Molecular Formular: C19H20O5
• Molecular Mass: 328.3591
• Monoisotopic Mass: 328.13107374
• SMILES: c1(cc(c2c(c1)cc(o2)c1ccc(c(c1)OC)O)OC)CCCO
• Canonical SMILES: OCCCc1cc2cc(oc2c(c1)OC)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C19H20O5/c1-22-17-10-13(5-6-15(17)21)16-11-14-8-12(4-3-7-20)9-18(23-2)19(14)24-16/h5-6,8-11,20-21H,3-4,7H2,1-2H3
• InChIKey: FEONDVSBLGLFAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-2-yl]-2-methoxyphenol
• IUPAC Traditional name: 4-[5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-2-yl]-2-methoxyphenol
• Synonyms: 2-(4-Hydroxy-3-methoxyphenyl) -7-methoxy-5-benzofuranpropanol

Database IDs

• CAS Number: 144735-57-9

CALCULATED PROPERTIES

• Acid pKa: 9.446925
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0465193
• LogD (pH = 7.4): 3.0427148
• Log P: 3.046568
• Molar Refractivity: 90.992 cm^3
• Polarizability: 37.373783 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5