1-(4-methoxyphenyl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one

• ChemBase ID: 80437
• Molecular Formular: C19H20O2
• Molecular Mass: 280.3609
• Monoisotopic Mass: 280.14632988
• SMILES: O=C(c1ccc(cc1)OC)/C=C/c1ccc(cc1)C(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H20O2/c1-14(2)16-7-4-15(5-8-16)6-13-19(20)17-9-11-18(21-3)12-10-17/h4-14H,1-3H3
• InChIKey: RIBGEHPYSFDRPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one
• IUPAC Traditional name: 3-(4-isopropylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
• Synonyms: 3-(4-isopropylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00117866
• PubChem SID: 162067557
• PubChem CID: 5708688

CALCULATED PROPERTIES

• Acid pKa: 17.193247
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.977663
• LogD (pH = 7.4): 4.977663
• Log P: 4.977663
• Molar Refractivity: 87.531 cm^3
• Polarizability: 33.332508 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true