3-ethoxy-4-[2-(morpholin-4-yl)-2-oxoethoxy]benzaldehyde

• ChemBase ID: 232012
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: C(=O)(N1CCOCC1)COc1c(cc(C=O)cc1)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C15H19NO5/c1-2-20-14-9-12(10-17)3-4-13(14)21-11-15(18)16-5-7-19-8-6-16/h3-4,9-10H,2,5-8,11H2,1H3
• InChIKey: RNBMJSPSGCIEHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-[2-(morpholin-4-yl)-2-oxoethoxy]benzaldehyde
• IUPAC Traditional name: 3-ethoxy-4-[2-(morpholin-4-yl)-2-oxoethoxy]benzaldehyde
• Synonyms: 3-Ethoxy-4-(2-morpholin-4-yl-2-oxo-ethoxy)-benzaldehyde

Database IDs

• MDL Number: MFCD03987221
• PubChem SID: 164287922
• PubChem CID: 2200144

CALCULATED PROPERTIES

• Acid pKa: 16.539772
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.62710595
• LogD (pH = 7.4): 0.62710595
• Log P: 0.62710595
• Molar Refractivity: 77.0917 cm^3
• Polarizability: 29.536753 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.29

Product Information

• Purity: 95%