4-[(1E)-1-(2H-1,3-benzodioxol-5-yl)prop-1-en-2-yl]-4,5-dimethoxy-2-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-one

• ChemBase ID: 306310
• Molecular Formular: C21H22O5
• Molecular Mass: 354.39638
• Monoisotopic Mass: 354.1467238
• SMILES: C1(C=C(C(=O)C=C1OC)CC=C)(/C(=C/c1cc2c(cc1)OCO2)/C)OC
• Canonical SMILES: C=CCC1=CC(OC)(C(=CC1=O)OC)/C(=C/c1ccc2c(c1)OCO2)/C
• InChI: InChI=1S/C21H22O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-12H,1,6,13H2,2-4H3/b14-9+
• InChIKey: AOZTYYBGNNXAOI-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-1-(2H-1,3-benzodioxol-5-yl)prop-1-en-2-yl]-4,5-dimethoxy-2-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-one
• IUPAC Traditional name: futoquinol
• Synonyms: Hancinone D; Futoquinol

Database IDs

• CAS Number: 28178-92-9

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5994966
• LogD (pH = 7.4): 3.5994966
• Log P: 3.5994966
• Molar Refractivity: 101.6631 cm^3
• Polarizability: 38.407867 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil