3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzaldehyde

• ChemBase ID: 122105
• Molecular Formular: C15H12Cl2O3
• Molecular Mass: 311.15998
• Monoisotopic Mass: 310.0163496
• SMILES: c1(c(COc2c(ccc(c2)C=O)OC)ccc(c1)Cl)Cl
• Canonical SMILES: COc1ccc(cc1OCc1ccc(cc1Cl)Cl)C=O
• InChI: InChI=1S/C15H12Cl2O3/c1-19-14-5-2-10(8-18)6-15(14)20-9-11-3-4-12(16)7-13(11)17/h2-8H,9H2,1H3
• InChIKey: PQEBIWPTBHQIQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzaldehyde
• Synonyms: 3-((2,4-dichlorobenzyl)oxy)-4-methoxybenzaldehyde

Database IDs

• PubChem SID: 162216458
• PubChem CID: 872018

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: 30.625767 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true