1-(6-methoxynaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

• ChemBase ID: 96496
• Molecular Formular: C21H15F3O2
• Molecular Mass: 356.3378096
• Monoisotopic Mass: 356.10241438
• SMILES: O=C(c1ccc2cc(ccc2c1)OC)/C=C/c1ccc(cc1)C(F)(F)F
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)/C=C/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H15F3O2/c1-26-19-10-7-15-12-17(6-5-16(15)13-19)20(25)11-4-14-2-8-18(9-3-14)21(22,23)24/h2-13H,1H3
• InChIKey: PHMDSAVAVNFTBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methoxynaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
• IUPAC Traditional name: 1-(6-methoxynaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
• Synonyms: 1-(6-methoxy-2-naphthyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

Database IDs

• MDL Number: MFCD00221009
• PubChem SID: 162083145
• PubChem CID: 5709489

CALCULATED PROPERTIES

• Acid pKa: 16.799303
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5999794
• LogD (pH = 7.4): 5.5999794
• Log P: 5.5999794
• Molar Refractivity: 95.7641 cm^3
• Polarizability: 36.24914 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false