2,6-dibromo-4-[(E)-2-phenylethenyl]phenol

• ChemBase ID: 5729
• Molecular Formular: C14H10Br2O
• Molecular Mass: 354.0366
• Monoisotopic Mass: 351.90983894
• SMILES: c1c(Br)c(O)c(Br)cc1/C=C/c1ccccc1
• Canonical SMILES: Brc1cc(/C=C/c2ccccc2)cc(c1O)Br
• InChI: InChI=1S/C14H10Br2O/c15-12-8-11(9-13(16)14(12)17)7-6-10-4-2-1-3-5-10/h1-9,17H/b7-6+
• InChIKey: WMVYUPRIADVLTH-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-[(E)-2-phenylethenyl]phenol
• IUPAC Traditional name: 2,6-dibromo-4-[(E)-2-phenylethenyl]phenol
• Synonyms: 2,6-dibromo-4-[(E)-2-phenylethenyl]phenol

Database IDs

• PubChem SID: 160969156; 99444572
• PubChem CID: 25129137

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.783823
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.525175
• LogD (pH = 7.4): 4.850241
• Log P: 5.5470266
• Molar Refractivity: 78.7393 cm^3
• Polarizability: 29.680984 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.57
• LOG S: -5.78
• Solubility (Water): 5.90e-04 g/l

DETAILS

DrugBank - DB08101

Drug information: experimental