4-[1-hydroxy-2-(2-methoxyphenoxy)propyl]-2-methoxyphenol

• ChemBase ID: 186316
• Molecular Formular: C17H20O5
• Molecular Mass: 304.3377
• Monoisotopic Mass: 304.13107374
• SMILES: c1(cc(c(cc1)O)OC)C(C(Oc1c(OC)cccc1)C)O
• Canonical SMILES: COc1cc(ccc1O)C(C(Oc1ccccc1OC)C)O
• InChI: InChI=1S/C17H20O5/c1-11(22-15-7-5-4-6-14(15)20-2)17(19)12-8-9-13(18)16(10-12)21-3/h4-11,17-19H,1-3H3
• InChIKey: QJGIDXOMZMVHIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-hydroxy-2-(2-methoxyphenoxy)propyl]-2-methoxyphenol
• IUPAC Traditional name: 4-[1-hydroxy-2-(2-methoxyphenoxy)propyl]-2-methoxyphenol

Database IDs

• PubChem SID: 164242226
• PubChem CID: 3637355

CALCULATED PROPERTIES

• Acid pKa: 9.908824
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7073631
• LogD (pH = 7.4): 2.7060452
• Log P: 2.7073798
• Molar Refractivity: 82.4224 cm^3
• Polarizability: 32.386517 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds