3-(2H-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one

• ChemBase ID: 81526
• Molecular Formular: C16H12O3
• Molecular Mass: 252.26468
• Monoisotopic Mass: 252.07864424
• SMILES: O1c2c(ccc(c2)/C=C/C(=O)c2ccccc2)OC1
• Canonical SMILES: O=C(c1ccccc1)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H12O3/c17-14(13-4-2-1-3-5-13)8-6-12-7-9-15-16(10-12)19-11-18-15/h1-10H,11H2
• InChIKey: ATKADZVINWFQOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one
• Synonyms: 3,4-METHYLENEDIOXYCHALCONE; 3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one

Database IDs

• MDL Number: MFCD00022990
• PubChem SID: 162068645
• PubChem CID: 5354492

CALCULATED PROPERTIES

• Acid pKa: 16.899704
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5135589
• LogD (pH = 7.4): 3.5135589
• Log P: 3.5135589
• Molar Refractivity: 72.6439 cm^3
• Polarizability: 27.792564 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225188

MP Biomedicals Rare Chemical collection