3-ethoxy-2-(pyridin-4-ylmethoxy)benzaldehyde

• ChemBase ID: 279777
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: c1(OCc2ccncc2)c(C=O)cccc1OCC
• Canonical SMILES: CCOc1cccc(c1OCc1ccncc1)C=O
• InChI: InChI=1S/C15H15NO3/c1-2-18-14-5-3-4-13(10-17)15(14)19-11-12-6-8-16-9-7-12/h3-10H,2,11H2,1H3
• InChIKey: MAASMXMGNXRESM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-2-(pyridin-4-ylmethoxy)benzaldehyde
• IUPAC Traditional name: 3-ethoxy-2-(pyridin-4-ylmethoxy)benzaldehyde
• Synonyms: 3-ethoxy-2-(pyridin-4-ylmethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD08444890
• PubChem SID: 164335687
• PubChem CID: 16228322

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.129742
• LogD (pH = 7.4): 2.232486
• Log P: 2.2340143
• Molar Refractivity: 72.7727 cm^3
• Polarizability: 27.79104 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.25

Product Information

• Purity: 95%