3-ethoxy-4-(2-phenoxyethoxy)benzaldehyde

• ChemBase ID: 231556
• Molecular Formular: C17H18O4
• Molecular Mass: 286.32242
• Monoisotopic Mass: 286.12050906
• SMILES: c1(c(ccc(c1)C=O)OCCOc1ccccc1)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OCCOc1ccccc1
• InChI: InChI=1S/C17H18O4/c1-2-19-17-12-14(13-18)8-9-16(17)21-11-10-20-15-6-4-3-5-7-15/h3-9,12-13H,2,10-11H2,1H3
• InChIKey: JJSJLIAEAVRBJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-(2-phenoxyethoxy)benzaldehyde
• IUPAC Traditional name: 3-ethoxy-4-(2-phenoxyethoxy)benzaldehyde
• Synonyms: 3-Ethoxy-4-(2-phenoxy-ethoxy)-benzaldehyde

Database IDs

• MDL Number: MFCD01591731
• PubChem SID: 164287466
• PubChem CID: 2289825

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3712633
• LogD (pH = 7.4): 3.3712633
• Log P: 3.3712633
• Molar Refractivity: 80.8692 cm^3
• Polarizability: 31.21133 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.746

Product Information

• Purity: 95%