3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]benzaldehyde

• ChemBase ID: 231590
• Molecular Formular: C18H20O4
• Molecular Mass: 300.349
• Monoisotopic Mass: 300.13615912
• SMILES: c1(c(ccc(c1)C=O)OCCOc1cc(ccc1)C)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OCCOc1cccc(c1)C
• InChI: InChI=1S/C18H20O4/c1-3-20-18-12-15(13-19)7-8-17(18)22-10-9-21-16-6-4-5-14(2)11-16/h4-8,11-13H,3,9-10H2,1-2H3
• InChIKey: WVJXNXQSHMXHNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]benzaldehyde
• IUPAC Traditional name: 3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]benzaldehyde
• Synonyms: 3-Ethoxy-4-(2-m-tolyloxy-ethoxy)-benzaldehyde

Database IDs

• MDL Number: MFCD01963562
• PubChem SID: 164287500
• PubChem CID: 2423942

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8846846
• LogD (pH = 7.4): 3.8846846
• Log P: 3.8846846
• Molar Refractivity: 85.9104 cm^3
• Polarizability: 32.975548 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.245

Product Information

• Purity: 95%