4-methoxy-3-[(quinolin-7-yloxy)methyl]benzaldehyde

• ChemBase ID: 71729
• Molecular Formular: C18H15NO3
• Molecular Mass: 293.3166
• Monoisotopic Mass: 293.10519335
• SMILES: c1cc(c(cc1C=O)COc1ccc2c(c1)nccc2)OC
• Canonical SMILES: COc1ccc(cc1COc1ccc2c(c1)nccc2)C=O
• InChI: InChI=1S/C18H15NO3/c1-21-18-7-4-13(11-20)9-15(18)12-22-16-6-5-14-3-2-8-19-17(14)10-16/h2-11H,12H2,1H3
• InChIKey: AGQNJEZRXXDVCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[(quinolin-7-yloxy)methyl]benzaldehyde
• IUPAC Traditional name: 4-methoxy-3-[(quinolin-7-yloxy)methyl]benzaldehyde
• Synonyms: 4-Methoxy-3-[(quinolin-7-yloxy)methyl]benzaldehyde

Database IDs

• PubChem SID: 162103774
• PubChem CID: 53371448

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1764889
• LogD (pH = 7.4): 3.251479
• Log P: 3.2525334
• Molar Refractivity: 84.1023 cm^3
• Polarizability: 33.47434 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT