N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide

• ChemBase ID: 5335
• Molecular Formular: C15H13Br2NO3
• Molecular Mass: 415.07662
• Monoisotopic Mass: 412.92621728
• SMILES: Cc1cc(cc(c1O)C)C(=O)Nc1cc(Br)c(O)c(Br)c1
• Canonical SMILES: O=C(c1cc(C)c(c(c1)C)O)Nc1cc(Br)c(c(c1)Br)O
• InChI: InChI=1S/C15H13Br2NO3/c1-7-3-9(4-8(2)13(7)19)15(21)18-10-5-11(16)14(20)12(17)6-10/h3-6,19-20H,1-2H3,(H,18,21)
• InChIKey: HHFKUQZPNITQLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 99444166; 160968764
• PubChem CID: 25210479

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.718209
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.9970345
• LogD (pH = 7.4): 4.2701955
• Log P: 5.022348
• Molar Refractivity: 90.8813 cm^3
• Polarizability: 33.477665 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.32
• LOG S: -4.67
• Solubility (Water): 8.82e-03 g/l

DETAILS

DrugBank - DB07695

Drug information: experimental