2-(2,4-dichlorophenoxy)-5-(pyridin-2-ylmethyl)phenol

• ChemBase ID: 4938
• Molecular Formular: C18H13Cl2NO2
• Molecular Mass: 346.20732
• Monoisotopic Mass: 345.03233402
• SMILES: Clc1cc(Cl)c(cc1)Oc1ccc(cc1O)Cc1ncccc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)Oc1ccc(cc1O)Cc1ccccn1
• InChI: InChI=1S/C18H13Cl2NO2/c19-13-5-7-17(15(20)11-13)23-18-6-4-12(10-16(18)22)9-14-3-1-2-8-21-14/h1-8,10-11,22H,9H2
• InChIKey: AOVDSWPGWPRTSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)-5-(pyridin-2-ylmethyl)phenol
• IUPAC Traditional name: 2-(2,4-dichlorophenoxy)-5-(pyridin-2-ylmethyl)phenol
• Synonyms: 2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL

Database IDs

• PubChem SID: 99443758; 160968370
• PubChem CID: 16220130

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.40528
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0397415
• LogD (pH = 7.4): 5.0842423
• Log P: 5.126095
• Molar Refractivity: 91.0458 cm^3
• Polarizability: 35.474564 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.69
• LOG S: -4.82
• Solubility (Water): 5.24e-03 g/l

DETAILS

DrugBank - DB07287

Drug information: experimental