4-[2-(3,4-dimethylphenyl)-2-oxoethoxy]-3-methoxybenzaldehyde

• ChemBase ID: 231245
• Molecular Formular: C18H18O4
• Molecular Mass: 298.33312
• Monoisotopic Mass: 298.12050906
• SMILES: c1(cc(c(cc1)C)C)C(=O)COc1c(cc(C=O)cc1)OC
• Canonical SMILES: O=Cc1ccc(c(c1)OC)OCC(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C18H18O4/c1-12-4-6-15(8-13(12)2)16(20)11-22-17-7-5-14(10-19)9-18(17)21-3/h4-10H,11H2,1-3H3
• InChIKey: LJQHIJIHYJGKKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3,4-dimethylphenyl)-2-oxoethoxy]-3-methoxybenzaldehyde
• IUPAC Traditional name: 4-[2-(3,4-dimethylphenyl)-2-oxoethoxy]-3-methoxybenzaldehyde
• Synonyms: 4-[2-(3,4-Dimethyl-phenyl)-2-oxo-ethoxy]-3-methoxy-benzaldehyde

Database IDs

• MDL Number: MFCD03961610
• PubChem SID: 164287155
• PubChem CID: 2378261

CALCULATED PROPERTIES

• Acid pKa: 16.78792
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6294708
• LogD (pH = 7.4): 3.6294708
• Log P: 3.6294708
• Molar Refractivity: 85.5525 cm^3
• Polarizability: 32.27239 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.356

Product Information

• Purity: 95%