3-methoxy-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzaldehyde

• ChemBase ID: 233434
• Molecular Formular: C19H20O4
• Molecular Mass: 312.3597
• Monoisotopic Mass: 312.13615912
• SMILES: c1(cc(c(cc1C)C)C)C(=O)COc1c(cc(C=O)cc1)OC
• Canonical SMILES: O=Cc1ccc(c(c1)OC)OCC(=O)c1cc(C)c(cc1C)C
• InChI: InChI=1S/C19H20O4/c1-12-7-14(3)16(8-13(12)2)17(21)11-23-18-6-5-15(10-20)9-19(18)22-4/h5-10H,11H2,1-4H3
• InChIKey: VDWNOOIHONLMAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzaldehyde
• IUPAC Traditional name: 3-methoxy-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzaldehyde
• Synonyms: 3-methoxy-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzaldehyde

Database IDs

• MDL Number: MFCD03961134
• PubChem SID: 164289344
• PubChem CID: 2376548

CALCULATED PROPERTIES

• Acid pKa: 16.887316
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1428924
• LogD (pH = 7.4): 4.1428924
• Log P: 4.1428924
• Molar Refractivity: 90.5937 cm^3
• Polarizability: 34.036686 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.855

Product Information

• Purity: 95%