1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR’ (R = alkyl, aryl; R’=benzene).

Benzylethers

Organic compounds

Benzenoids

Benzene and substituted derivatives

Benzylethers

Calculated Property

kind Value Source
logP 4.67 ALOGPS
logS -5.4 ALOGPS
Water Solubility 1.48e-03 g/l ALOGPS
logP 5.35 ChemAxon
IUPAC Name 1-[(2S)-2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole ChemAxon
Traditional IUPAC Name 1-[(2S)-2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole ChemAxon
Molecular Weight 381.684 ChemAxon
Monoisotopic Weight 380.024996233 ChemAxon
SMILES [H][C@](CN1C=CN=C1)(OCC1=CC=C(Cl)C=C1)C1=C(Cl)C=C(Cl)C=C1 ChemAxon
Molecular Formula C18H15Cl3N2O ChemAxon
InChI InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/t18-/m1/s1 ChemAxon
InChIKey InChIKey=LEZWWPYKPKIXLL-GOSISDBHSA-N ChemAxon
Polar Surface Area (PSA) 27.05 ChemAxon
Refractivity 98.26 ChemAxon
Polarizability 37.59 ChemAxon
Rotatable Bond Count 6 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 0 ChemAxon
pKa (strongest basic) 6.77 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Cytochrome P450 130 : in Mycobacterium tuberculosis
  • Lanosterol 14-alpha demethylase : in Human