3-methoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzaldehyde

• ChemBase ID: 231248
• Molecular Formular: C19H20O4
• Molecular Mass: 312.3597
• Monoisotopic Mass: 312.13615912
• SMILES: c1(c(OCC(=O)c2ccc(cc2)CCC)ccc(c1)C=O)OC
• Canonical SMILES: CCCc1ccc(cc1)C(=O)COc1ccc(cc1OC)C=O
• InChI: InChI=1S/C19H20O4/c1-3-4-14-5-8-16(9-6-14)17(21)13-23-18-10-7-15(12-20)11-19(18)22-2/h5-12H,3-4,13H2,1-2H3
• InChIKey: AWPZZOOXDIPCES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzaldehyde
• IUPAC Traditional name: 3-methoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzaldehyde
• Synonyms: 3-Methoxy-4-[2-oxo-2-(4-propyl-phenyl)-ethoxy]-benzaldehyde

Database IDs

• MDL Number: MFCD03972107
• PubChem SID: 164287158
• PubChem CID: 2410975

CALCULATED PROPERTIES

• Acid pKa: 16.748371
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0051866
• LogD (pH = 7.4): 4.0051866
• Log P: 4.0051866
• Molar Refractivity: 89.7133 cm^3
• Polarizability: 34.189434 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 3.965

Product Information

• Purity: 95%