3-(naphthalen-1-yloxy)-1-phenylpropan-1-one

• ChemBase ID: 174967
• Molecular Formular: C19H16O2
• Molecular Mass: 276.32914
• Monoisotopic Mass: 276.11502975
• SMILES: c1ccc2c(c1)c(ccc2)OCCC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CCOc1cccc2c1cccc2
• InChI: InChI=1S/C19H16O2/c20-18(16-8-2-1-3-9-16)13-14-21-19-12-6-10-15-7-4-5-11-17(15)19/h1-12H,13-14H2
• InChIKey: OIHULGYJXLUIFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-1-yloxy)-1-phenylpropan-1-one
• IUPAC Traditional name: 3-(naphthalen-1-yloxy)-1-phenylpropan-1-one
• Synonyms: 3-(1-Naphthalenyloxy)-1-phenyl-1-propanone; 3-(1-Naphthyloxy)propiophenone; 3-(1-Naphthalenyloxy)propiophenone

Database IDs

• CAS Number: 41198-42-9
• PubChem SID: 164230877
• PubChem CID: 69861873

CALCULATED PROPERTIES

• Acid pKa: 14.888436
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2742863
• LogD (pH = 7.4): 4.2742863
• Log P: 4.2742863
• Molar Refractivity: 83.5725 cm^3
• Polarizability: 33.77735 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N359300

An impurity of Dapoxetine (D185700).