1-(2,4-dimethoxyphenyl)-2-[4-(2-methylpropyl)phenyl]propan-1-one

• ChemBase ID: 86297
• Molecular Formular: C21H26O3
• Molecular Mass: 326.42934
• Monoisotopic Mass: 326.18819469
• SMILES: O=C(c1c(cc(cc1)OC)OC)C(c1ccc(cc1)CC(C)C)C
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C(c1ccc(cc1)CC(C)C)C
• InChI: InChI=1S/C21H26O3/c1-14(2)12-16-6-8-17(9-7-16)15(3)21(22)19-11-10-18(23-4)13-20(19)24-5/h6-11,13-15H,12H2,1-5H3
• InChIKey: UVHJXEPTGFQBHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethoxyphenyl)-2-[4-(2-methylpropyl)phenyl]propan-1-one
• IUPAC Traditional name: 1-(2,4-dimethoxyphenyl)-2-[4-(2-methylpropyl)phenyl]propan-1-one
• Synonyms: 1-(2,4-dimethoxyphenyl)-2-(4-isobutylphenyl)propan-1-one

Database IDs

• MDL Number: MFCD01764942
• PubChem SID: 162073413
• PubChem CID: 2798405

CALCULATED PROPERTIES

• Acid pKa: 15.906578
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2824545
• LogD (pH = 7.4): 5.2824545
• Log P: 5.2824545
• Molar Refractivity: 97.4754 cm^3
• Polarizability: 37.83342 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false