4-bromo-2-[N-(4-ethoxyphenyl)carboximidoyl]phenol

• ChemBase ID: 78694
• Molecular Formular: C15H14BrNO2
• Molecular Mass: 320.18116
• Monoisotopic Mass: 319.02079069
• SMILES: N(=C\c1c(ccc(c1)Br)O)/c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)/N=C/c1cc(Br)ccc1O
• InChI: InChI=1S/C15H14BrNO2/c1-2-19-14-6-4-13(5-7-14)17-10-11-9-12(16)3-8-15(11)18/h3-10,18H,2H2,1H3
• InChIKey: RWTSBLZRCLRZSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-[N-(4-ethoxyphenyl)carboximidoyl]phenol
• IUPAC Traditional name: 4-bromo-2-[N-(4-ethoxyphenyl)carboximidoyl]phenol
• Synonyms: 4-bromo-2-{[(4-ethoxyphenyl)imino]methyl}phenol

Database IDs

• MDL Number: MFCD00115298
• PubChem SID: 162043457
• PubChem CID: 5396465

CALCULATED PROPERTIES

• Acid pKa: 8.405626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.511133
• LogD (pH = 7.4): 4.4712276
• Log P: 4.511831
• Molar Refractivity: 82.2031 cm^3
• Polarizability: 30.154127 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true