3-(2H-1,3-benzodioxol-5-yl)-1-[2-(benzyloxy)phenyl]prop-2-en-1-one

• ChemBase ID: 83818
• Molecular Formular: C23H18O4
• Molecular Mass: 358.38662
• Monoisotopic Mass: 358.12050906
• SMILES: O1c2cc(ccc2OC1)/C=C/C(=O)c1ccccc1OCc1ccccc1
• Canonical SMILES: O=C(c1ccccc1OCc1ccccc1)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H18O4/c24-20(12-10-17-11-13-22-23(14-17)27-16-26-22)19-8-4-5-9-21(19)25-15-18-6-2-1-3-7-18/h1-14H,15-16H2
• InChIKey: ZZLPQGVAUBCCGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-[2-(benzyloxy)phenyl]prop-2-en-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-[2-(benzyloxy)phenyl]prop-2-en-1-one
• Synonyms: 3-(1,3-benzodioxol-5-yl)-1-[2-(benzyloxy)phenyl]prop-2-en-1-one

Database IDs

• MDL Number: MFCD00180094
• PubChem SID: 162070935
• PubChem CID: 5709347

CALCULATED PROPERTIES

• Acid pKa: 16.411608
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0803604
• LogD (pH = 7.4): 5.0803604
• Log P: 5.0803604
• Molar Refractivity: 103.7197 cm^3
• Polarizability: 39.907154 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false