2-[5-(3-chloro-1-ethoxy-2-hydroxypropyl)-2-hydroxyphenyl]-4-(prop-2-en-1-yl)phenol

• ChemBase ID: 306179
• Molecular Formular: C20H23ClO4
• Molecular Mass: 362.84722
• Monoisotopic Mass: 362.1284869
• SMILES: c1c(c(cc(c1)CC=C)c1cc(ccc1O)C(C(CCl)O)OCC)O
• Canonical SMILES: C=CCc1ccc(c(c1)c1cc(ccc1O)C(C(CCl)O)OCC)O
• InChI: InChI=1S/C20H23ClO4/c1-3-5-13-6-8-17(22)15(10-13)16-11-14(7-9-18(16)23)20(25-4-2)19(24)12-21/h3,6-11,19-20,22-24H,1,4-5,12H2,2H3
• InChIKey: MMOCDXZFPVMWBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(3-chloro-1-ethoxy-2-hydroxypropyl)-2-hydroxyphenyl]-4-(prop-2-en-1-yl)phenol
• IUPAC Traditional name: 2-[5-(3-chloro-1-ethoxy-2-hydroxypropyl)-2-hydroxyphenyl]-4-(prop-2-en-1-yl)phenol
• Synonyms: BBP02943

CALCULATED PROPERTIES

• Acid pKa: 8.67456
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.4381294
• LogD (pH = 7.4): 4.4159155
• Log P: 4.438418
• Molar Refractivity: 100.735 cm^3
• Polarizability: 40.092064 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil