4-{3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propyl}-3-methoxyphenol

• ChemBase ID: 305649
• Molecular Formular: C21H26O3
• Molecular Mass: 326.42934
• Monoisotopic Mass: 326.18819469
• SMILES: c1(ccc(c(c1)OC)CCCc1cc(c(cc1)O)CC=C(C)C)O
• Canonical SMILES: COc1cc(O)ccc1CCCc1ccc(c(c1)CC=C(C)C)O
• InChI: InChI=1S/C21H26O3/c1-15(2)7-9-18-13-16(8-12-20(18)23)5-4-6-17-10-11-19(22)14-21(17)24-3/h7-8,10-14,22-23H,4-6,9H2,1-3H3
• InChIKey: TXWULZGRVGVEDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propyl}-3-methoxyphenol
• IUPAC Traditional name: 4-{3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propyl}-3-methoxyphenol
• Synonyms: 2'-O-Methylbroussonin C

Database IDs

• CAS Number: 376362-03-7

CALCULATED PROPERTIES

• Acid pKa: 9.423499
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.9178905
• LogD (pH = 7.4): 5.9138618
• Log P: 5.917942
• Molar Refractivity: 99.665 cm^3
• Polarizability: 37.9983 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder