1-(3,4-dimethoxyphenyl)-2-phenylethan-1-one

• ChemBase ID: 101603
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: C(=O)(c1cc(c(cc1)OC)OC)Cc1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Cc1ccccc1
• InChI: InChI=1S/C16H16O3/c1-18-15-9-8-13(11-16(15)19-2)14(17)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3
• InChIKey: PCHUBNOSEWYQAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)-2-phenylethan-1-one
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)-2-phenylethanone
• Synonyms: 1-(3,4-dimethoxyphenyl)-2-phenylethan-1-one

Database IDs

• CAS Number: 3141-93-3
• MDL Number: MFCD00219086
• PubChem SID: 162087975
• PubChem CID: 678663

CALCULATED PROPERTIES

• Acid pKa: 16.419075
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0498905
• LogD (pH = 7.4): 3.0498905
• Log P: 3.0498905
• Molar Refractivity: 74.1091 cm^3
• Polarizability: 28.692474 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%