(2R)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid

• ChemBase ID: 3430
• Molecular Formular: C15H12Cl2O4
• Molecular Mass: 327.15938
• Monoisotopic Mass: 326.01126422
• SMILES: OC(=O)[C@@H](C)Oc1ccc(cc1)Oc1ccc(Cl)cc1Cl
• Canonical SMILES: OC(=O)[C@H](Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)/t9-/m1/s1
• InChIKey: OOLBCHYXZDXLDS-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid
• IUPAC Traditional name: (2R)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid
• Synonyms: 2-[4-(2,4-Dichlorophenoxy)Phenoxy]Propanoic Acid

Database IDs

• PubChem SID: 46509141; 160966869
• PubChem CID: 448978

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9170187
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0331235
• LogD (pH = 7.4): 1.0870471
• Log P: 4.5706987
• Molar Refractivity: 78.9501 cm^3
• Polarizability: 31.203133 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.83
• LOG S: -4.77
• Solubility (Water): 5.56e-03 g/l

DETAILS

DrugBank - DB03781

Drug information: experimental