3-(2-chlorophenyl)-1-(naphthalen-2-yl)prop-2-en-1-one

• ChemBase ID: 80440
• Molecular Formular: C19H13ClO
• Molecular Mass: 292.75892
• Monoisotopic Mass: 292.06549272
• SMILES: O=C(c1ccc2ccccc2c1)/C=C/c1c(cccc1)Cl
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C19H13ClO/c20-18-8-4-3-6-15(18)11-12-19(21)17-10-9-14-5-1-2-7-16(14)13-17/h1-13H
• InChIKey: ZXDUIUQFWPZFRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1-(naphthalen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 3-(2-chlorophenyl)-1-(naphthalen-2-yl)prop-2-en-1-one
• Synonyms: 3-(2-chlorophenyl)-1-(2-naphthyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00117872
• PubChem SID: 162067560
• PubChem CID: 5708689

CALCULATED PROPERTIES

• Acid pKa: 16.278442
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.4838467
• LogD (pH = 7.4): 5.4838467
• Log P: 5.4838467
• Molar Refractivity: 88.132 cm^3
• Polarizability: 34.78237 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false