3-(2-ethoxynaphthalen-1-yl)-1-(4-fluorophenyl)prop-2-en-1-one

• ChemBase ID: 93376
• Molecular Formular: C21H17FO2
• Molecular Mass: 320.3568832
• Monoisotopic Mass: 320.121258
• SMILES: O=C(c1ccc(cc1)F)/C=C/c1c(ccc2c1cccc2)OCC
• Canonical SMILES: CCOc1ccc2c(c1/C=C/C(=O)c1ccc(cc1)F)cccc2
• InChI: InChI=1S/C21H17FO2/c1-2-24-21-14-9-15-5-3-4-6-18(15)19(21)12-13-20(23)16-7-10-17(22)11-8-16/h3-14H,2H2,1H3
• InChIKey: WQNHNDQGSYGWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethoxynaphthalen-1-yl)-1-(4-fluorophenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(2-ethoxynaphthalen-1-yl)-1-(4-fluorophenyl)prop-2-en-1-one
• Synonyms: 2-(2-Ethoxynaphthylidene)-4'-fluoroacetophenone 98%

Database IDs

• MDL Number: MFCD02094299
• PubChem SID: 162080061
• PubChem CID: 5702652

CALCULATED PROPERTIES

• Acid pKa: 16.18937
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2216406
• LogD (pH = 7.4): 5.2216406
• Log P: 5.2216406
• Molar Refractivity: 94.7554 cm^3
• Polarizability: 36.868397 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 136-138°C

Safety Information

• Storage Warning: Irritant