3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxybenzaldehyde

• ChemBase ID: 78980
• Molecular Formular: C15H11BrCl2O3
• Molecular Mass: 390.05604
• Monoisotopic Mass: 387.92686157
• SMILES: O(c1c(cc(cc1OC)C=O)Br)Cc1ccc(c(c1)Cl)Cl
• Canonical SMILES: O=Cc1cc(Br)c(c(c1)OC)OCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H11BrCl2O3/c1-20-14-6-10(7-19)4-11(16)15(14)21-8-9-2-3-12(17)13(18)5-9/h2-7H,8H2,1H3
• InChIKey: RBRZYTZCDMGCRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxybenzaldehyde
• IUPAC Traditional name: 3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxybenzaldehyde
• Synonyms: 3-bromo-4-[(3,4-dichlorobenzyl)oxy]-5-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD00828710
• PubChem SID: 162043743
• PubChem CID: 1337668

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0717206
• LogD (pH = 7.4): 5.0717206
• Log P: 5.0717206
• Molar Refractivity: 87.4134 cm^3
• Polarizability: 33.5475 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false