2-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]-4-(prop-2-en-1-yl)-6-[4-(prop-2-en-1-yl)phenoxy]phenol

• ChemBase ID: 305046
• Molecular Formular: C27H26O3
• Molecular Mass: 398.49354
• Monoisotopic Mass: 398.18819469
• SMILES: c1cc(cc(c1O)c1c(c(cc(c1)CC=C)Oc1ccc(cc1)CC=C)O)CC=C
• Canonical SMILES: C=CCc1cc(Oc2ccc(cc2)CC=C)c(c(c1)c1cc(CC=C)ccc1O)O
• InChI: InChI=1S/C27H26O3/c1-4-7-19-10-13-22(14-11-19)30-26-18-21(9-6-3)17-24(27(26)29)23-16-20(8-5-2)12-15-25(23)28/h4-6,10-18,28-29H,1-3,7-9H2
• InChIKey: HFHHTRIAKONNBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]-4-(prop-2-en-1-yl)-6-[4-(prop-2-en-1-yl)phenoxy]phenol
• IUPAC Traditional name: 2-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]-4-(prop-2-en-1-yl)-6-[4-(prop-2-en-1-yl)phenoxy]phenol
• Synonyms: Isodunnianol

Database IDs

• CAS Number: 139726-30-0

CALCULATED PROPERTIES

• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 7.945452
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 7.8077965
• LogD (pH = 7.4): 7.7000456
• Log P: 7.80934
• Molar Refractivity: 124.2587 cm^3
• Polarizability: 48.78633 Å^3

PROPERTIES

Physical Property

• Apperance: Powder