3-(4-methoxyphenyl)-1-(naphthalen-2-yl)prop-2-en-1-one

• ChemBase ID: 85483
• Molecular Formular: C20H16O2
• Molecular Mass: 288.33984
• Monoisotopic Mass: 288.11502975
• SMILES: O=C(c1cc2ccccc2cc1)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H16O2/c1-22-19-11-6-15(7-12-19)8-13-20(21)18-10-9-16-4-2-3-5-17(16)14-18/h2-14H,1H3
• InChIKey: VZFRSPMIFYIXSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1-(naphthalen-2-yl)prop-2-en-1-one; (2E)-3-(4-methoxyphenyl)-1-(naphthalen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 3-(4-methoxyphenyl)-1-(naphthalen-2-yl)prop-2-en-1-one; (2E)-3-(4-methoxyphenyl)-1-(naphthalen-2-yl)prop-2-en-1-one
• Synonyms: 3-(4-methoxyphenyl)-1-(2-naphthyl)prop-2-en-1-one

Database IDs

• CAS Number: 22359-67-7
• MDL Number: MFCD00051618
• PubChem SID: 162072599
• PubChem CID: 5378298

CALCULATED PROPERTIES

• Acid pKa: 17.00419
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.722131
• LogD (pH = 7.4): 4.722131
• Log P: 4.722131
• Molar Refractivity: 89.7904 cm^3
• Polarizability: 35.469105 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%