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

• ChemBase ID: 305624
• Molecular Formular: C20H22O2
• Molecular Mass: 294.38748
• Monoisotopic Mass: 294.16197994
• SMILES: c1(cc(cc(c1CC=C(C)C)/C=C/c1ccccc1)O)OC
• Canonical SMILES: COc1cc(O)cc(c1CC=C(C)C)/C=C/c1ccccc1
• InChI: InChI=1S/C20H22O2/c1-15(2)9-12-19-17(13-18(21)14-20(19)22-3)11-10-16-7-5-4-6-8-16/h4-11,13-14,21H,12H2,1-3H3/b11-10+
• InChIKey: NFAWEPOBHKEHPO-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 64125-60-6

CALCULATED PROPERTIES

• Acid pKa: 9.357909
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.5803576
• LogD (pH = 7.4): 5.5756884
• Log P: 5.580417
• Molar Refractivity: 94.1997 cm^3
• Polarizability: 35.659225 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder