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

• ChemBase ID: 798110
• Molecular Formular: C22H18Cl2O2
• Molecular Mass: 385.28312
• Monoisotopic Mass: 384.06838518
• SMILES: c1cc2c(cc1)C(=O)C(=C(C2=O)Cl)C1CCC(CC1)c1ccc(cc1)Cl
• 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)cyclohexyl]-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]naphthalene-1,4-dione
• Synonyms: trans-2-chloro-3-(4-(4-chlorophenyl)cyclohexyl)-1,4-Naphthalenedione

Database IDs

• CAS Number: 153977-22-1

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: 40.36302 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%