3-(2,4-dichlorophenoxymethyl)-4-methoxybenzaldehyde

• ChemBase ID: 122299
• Molecular Formular: C15H12Cl2O3
• Molecular Mass: 311.15998
• Monoisotopic Mass: 310.0163496
• SMILES: c1(c(ccc(c1)C=O)OC)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: COc1ccc(cc1COc1ccc(cc1Cl)Cl)C=O
• InChI: InChI=1S/C15H12Cl2O3/c1-19-14-4-2-10(8-18)6-11(14)9-20-15-5-3-12(16)7-13(15)17/h2-8H,9H2,1H3
• InChIKey: BGEZKPYVFALTSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dichlorophenoxymethyl)-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-(2,4-dichlorophenoxymethyl)-4-methoxybenzaldehyde
• Synonyms: 3-((2,4-dichlorophenoxy)methyl)-4-methoxybenzaldehyde

Database IDs

• PubChem SID: 162216652
• PubChem CID: 590871

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.302968
• LogD (pH = 7.4): 4.302968
• Log P: 4.302968
• Molar Refractivity: 79.7906 cm^3
• Polarizability: 30.634092 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true