1-(6-methoxynaphthalen-2-yl)-5-phenylpenta-2,4-dien-1-one

• ChemBase ID: 86152
• Molecular Formular: C22H18O2
• Molecular Mass: 314.37712
• Monoisotopic Mass: 314.13067982
• SMILES: O=C(c1ccc2cc(ccc2c1)OC)/C=C/C=C/c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)/C=C/C=C/c1ccccc1
• InChI: InChI=1S/C22H18O2/c1-24-21-14-13-18-15-20(12-11-19(18)16-21)22(23)10-6-5-9-17-7-3-2-4-8-17/h2-16H,1H3
• InChIKey: FKVBUQOJLOPDAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methoxynaphthalen-2-yl)-5-phenylpenta-2,4-dien-1-one
• IUPAC Traditional name: 1-(6-methoxynaphthalen-2-yl)-5-phenylpenta-2,4-dien-1-one
• Synonyms: 1-(6-methoxy-2-naphthyl)-5-phenylpenta-2,4-dien-1-one

Database IDs

• MDL Number: MFCD00221012
• PubChem SID: 162073268
• PubChem CID: 6186116

CALCULATED PROPERTIES

• Acid pKa: 17.135225
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2493463
• LogD (pH = 7.4): 5.2493463
• Log P: 5.2493463
• Molar Refractivity: 100.109 cm^3
• Polarizability: 38.935493 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false