1-(6-methoxynaphthalen-2-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one

• ChemBase ID: 86151
• Molecular Formular: C19H16O3
• Molecular Mass: 292.32854
• Monoisotopic Mass: 292.10994437
• SMILES: o1c(ccc1C)/C=C/C(=O)c1ccc2cc(ccc2c1)OC
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)/C=C/c1ccc(o1)C
• InChI: InChI=1S/C19H16O3/c1-13-3-7-17(22-13)9-10-19(20)16-5-4-15-12-18(21-2)8-6-14(15)11-16/h3-12H,1-2H3
• InChIKey: GQCKAJCHFXQXBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methoxynaphthalen-2-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(6-methoxynaphthalen-2-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
• Synonyms: 1-(6-methoxy-2-naphthyl)-3-(5-methyl-2-furyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00221011
• PubChem SID: 162073267
• PubChem CID: 5712511

CALCULATED PROPERTIES

• Acid pKa: 15.168603
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9819388
• LogD (pH = 7.4): 3.9819388
• Log P: 3.9819388
• Molar Refractivity: 87.331 cm^3
• Polarizability: 34.014957 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true