2-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]-4-(prop-2-en-1-yl)phenol

• ChemBase ID: 72950
• Molecular Formular: C18H18O2
• Molecular Mass: 266.33432
• Monoisotopic Mass: 266.13067982
• SMILES: c1(c(cc(cc1)c1cc(ccc1O)CC=C)CC=C)O
• Canonical SMILES: C=CCc1ccc(c(c1)c1ccc(c(c1)CC=C)O)O
• InChI: InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2
• InChIKey: FVYXIJYOAGAUQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]-4-(prop-2-en-1-yl)phenol; 4-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]-2-(prop-2-en-1-yl)phenol
• IUPAC Traditional name: honokiol; 4-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]-2-(prop-2-en-1-yl)phenol
• Synonyms: 5,3′-Diallyl-2,4′-dihydroxybiphenyl; NSC 293100; Honokiol; Honokiol; 3',3'-Diallyl-4,6'-dihydroxybiphenyl; houpa; hnk; 3',5-diallyl-[1,1'-biphenyl]-2,4'-diol

Database IDs

• CAS Number: 35354-74-6
• MDL Number: MFCD00016674
• PubChem SID: 24724501; 162037870
• PubChem CID: 72303
• CHEMBL: 16901
• Chemspider ID: 65254
• KEGG ID: C10630
• Wikipedia Title: Honokiol

CALCULATED PROPERTIES

• Acid pKa: 8.83982
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.2102847
• LogD (pH = 7.4): 5.1949735
• Log P: 5.210482
• Molar Refractivity: 83.7306 cm^3
• Polarizability: 33.15305 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

• Solubility: DMSO: soluble36 mg/mL; sparingly (25 °C)
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