5-methoxy-4-(3-methylbut-2-en-1-yl)-2-[(2E)-3-phenylprop-2-en-1-yl]phenol

• ChemBase ID: 305967
• Molecular Formular: C21H24O2
• Molecular Mass: 308.41406
• Monoisotopic Mass: 308.17763001
• SMILES: c1(cc(c(cc1CC=C(C)C)C/C=C/c1ccccc1)O)OC
• Canonical SMILES: COc1cc(O)c(cc1CC=C(C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H24O2/c1-16(2)12-13-19-14-18(20(22)15-21(19)23-3)11-7-10-17-8-5-4-6-9-17/h4-10,12,14-15,22H,11,13H2,1-3H3/b10-7+
• InChIKey: WOCMOTSIANWSDG-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-4-(3-methylbut-2-en-1-yl)-2-[(2E)-3-phenylprop-2-en-1-yl]phenol
• IUPAC Traditional name: 5-methoxy-4-(3-methylbut-2-en-1-yl)-2-[(2E)-3-phenylprop-2-en-1-yl]phenol
• Synonyms: BBP02636

CALCULATED PROPERTIES

• Acid pKa: 9.257923
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.9422107
• LogD (pH = 7.4): 5.936342
• Log P: 5.942286
• Molar Refractivity: 98.8007 cm^3
• Polarizability: 37.428318 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder