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

• ChemBase ID: 78667
• Molecular Formular: C25H18O
• Molecular Mass: 334.40982
• Monoisotopic Mass: 334.1357652
• SMILES: O=C(c1ccc(cc1)c1ccccc1)/C=C/c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)/C=C/c1cccc2c1cccc2
• InChI: InChI=1S/C25H18O/c26-25(18-17-22-11-6-10-21-9-4-5-12-24(21)22)23-15-13-20(14-16-23)19-7-2-1-3-8-19/h1-18H
• InChIKey: ZFZAYVVVWCCISH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-1-yl)-1-(4-phenylphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(naphthalen-1-yl)-1-(4-phenylphenyl)prop-2-en-1-one
• Synonyms: 1-[1,1'-biphenyl]-4-yl-3-(1-naphthyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00115227
• PubChem SID: 162043430
• PubChem CID: 5708427

CALCULATED PROPERTIES

• Acid pKa: 16.668358
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.5270276
• LogD (pH = 7.4): 6.5270276
• Log P: 6.5270276
• Molar Refractivity: 108.4634 cm^3
• Polarizability: 44.14614 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false