2-chloro-3-[4-(4-chlorophenyl)(1,2,2,6,6-2H5)cyclohexyl]-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 164150
• Molecular Formular: C22H18Cl2O2
• Molecular Mass: 385.28312
• Monoisotopic Mass: 384.06838518
• SMILES: c12c(C(=O)C(=C(C1=O)C1CCC(CC1)c1ccc(cc1)Cl)Cl)cccc2
• Canonical SMILES: Clc1ccc(cc1)C1CCC(CC1)C1=C(Cl)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C22H18Cl2O2/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)22(26)18-4-2-1-3-17(18)21(19)25/h1-4,9-13,15H,5-8H2
• InChIKey: QUUMPHYEOKHOOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-[4-(4-chlorophenyl)(1,2,2,6,6-^2H₅)cyclohexyl]-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2-chloro-3-[4-(4-chlorophenyl)(1,2,2,6,6-^2H₅)cyclohexyl]naphthalene-1,4-dione
• Synonyms: 2-[4-(4-Chlorophenyl)cyclohexyl-d5]-3-chloro-1,4-naphthalenedione; 2-Chloro-3-[4-(4-chlorophenyl)cyclohexyl-d5]-1,4-naphthalenedione

Database IDs

• CAS Number: 1189507-64-9
• PubChem SID: 162258285
• PubChem CID: 46780975

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.9052563
• LogD (pH = 7.4): 5.9052563
• Log P: 5.9052563
• Molar Refractivity: 105.9304 cm^3
• Polarizability: 40.363018 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - C365067

Intermediate to make Atovaquone-d5.