2-[(1R)-1-(4-chlorophenyl)ethyl]-4,6-dinitrophenol

• ChemBase ID: 5134
• Molecular Formular: C14H11ClN2O5
• Molecular Mass: 322.70054
• Monoisotopic Mass: 322.03564914
• SMILES: [N+](=O)([O-])c1cc([N+](=O)[O-])cc(c1O)[C@@H](c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)[C@H](c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C14H11ClN2O5/c1-8(9-2-4-10(15)5-3-9)12-6-11(16(19)20)7-13(14(12)18)17(21)22/h2-8,18H,1H3/t8-/m1/s1
• InChIKey: MOZUMFSUQQHSCO-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R)-1-(4-chlorophenyl)ethyl]-4,6-dinitrophenol
• IUPAC Traditional name: 2-[(1R)-1-(4-chlorophenyl)ethyl]-4,6-dinitrophenol
• Synonyms: 2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL

Database IDs

• PubChem SID: 160968564; 99443961
• PubChem CID: 446716

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3948283
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4535313
• LogD (pH = 7.4): 2.625942
• Log P: 4.5325065
• Molar Refractivity: 81.7789 cm^3
• Polarizability: 29.855783 Å^3
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.35
• LOG S: -5.06
• Solubility (Water): 2.80e-03 g/l

DETAILS

DrugBank - DB07490

Drug information: experimental