3-(naphthalen-1-ylmethoxy)benzaldehyde

• ChemBase ID: 121519
• Molecular Formular: C18H14O2
• Molecular Mass: 262.30256
• Monoisotopic Mass: 262.09937969
• SMILES: c12c(COc3cc(C=O)ccc3)cccc1cccc2
• Canonical SMILES: O=Cc1cccc(c1)OCc1cccc2c1cccc2
• InChI: InChI=1S/C18H14O2/c19-12-14-5-3-9-17(11-14)20-13-16-8-4-7-15-6-1-2-10-18(15)16/h1-12H,13H2
• InChIKey: FJHDNJULYZUAQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-1-ylmethoxy)benzaldehyde
• IUPAC Traditional name: 3-(naphthalen-1-ylmethoxy)benzaldehyde
• Synonyms: 3-(1-naphthylmethoxy)benzaldehyde; 3-(naphthalen-1-ylmethoxy)benzaldehyde

Database IDs

• CAS Number: 130205-11-7
• MDL Number: MFCD04227160
• PubChem SID: 162215872
• PubChem CID: 1494341

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.242027
• LogD (pH = 7.4): 4.242027
• Log P: 4.242027
• Molar Refractivity: 80.168 cm^3
• Polarizability: 31.922472 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true