N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide

• ChemBase ID: 5333
• Molecular Formular: C15H13Br2NO2
• Molecular Mass: 399.07722
• Monoisotopic Mass: 396.93130266
• SMILES: Cc1cccc(C)c1C(=O)Nc1cc(Br)c(O)c(Br)c1
• Canonical SMILES: O=C(c1c(C)cccc1C)Nc1cc(Br)c(c(c1)Br)O
• InChI: InChI=1S/C15H13Br2NO2/c1-8-4-3-5-9(2)13(8)15(20)18-10-6-11(16)14(19)12(17)7-10/h3-7,19H,1-2H3,(H,18,20)
• InChIKey: IFECSMFQARKPSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide
• IUPAC Traditional name: N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide
• Synonyms: N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide

Database IDs

• PubChem SID: 160968762; 99444164
• PubChem CID: 25210478

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.718592
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.3006253
• LogD (pH = 7.4): 4.578172
• Log P: 5.3259134
• Molar Refractivity: 88.9004 cm^3
• Polarizability: 32.782253 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.95
• LOG S: -5.27
• Solubility (Water): 2.13e-03 g/l

DETAILS

DrugBank - DB07693

Drug information: experimental