2-{2,7-dichloro-9-[(4-chlorophenyl)methylidene]-9H-fluoren-4-yl}oxirane

• ChemBase ID: 164573
• Molecular Formular: C22H13Cl3O
• Molecular Mass: 399.69702
• Monoisotopic Mass: 398.00319808
• SMILES: c1(cc(c2c(c1)/C(=C\c1ccc(cc1)Cl)/c1c2ccc(c1)Cl)C1CO1)Cl
• Canonical SMILES: Clc1ccc(cc1)/C=C\1/c2cc(Cl)ccc2c2c1cc(Cl)cc2C1CO1
• InChI: InChI=1S/C22H13Cl3O/c23-13-3-1-12(2-4-13)7-17-18-8-14(24)5-6-16(18)22-19(17)9-15(25)10-20(22)21-11-26-21/h1-10,21H,11H2
• InChIKey: AWVLNBDLCIBSLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,7-dichloro-9-[(4-chlorophenyl)methylidene]-9H-fluoren-4-yl}oxirane
• IUPAC Traditional name: 2-{2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl}oxirane
• Synonyms: (E,Z)-[2,7-Dichloro-9-[(4-chlorophenyl)methylene]-9H-fluoren-4-yl]oxirane; (E,Z)-9-(4-Chlorophenyl)methylene-5-oxiranyl-2,7-dichlorofluorene

Database IDs

• CAS Number: 252990-29-7
• PubChem SID: 162258708
• PubChem CID: 71314802

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.996418
• LogD (pH = 7.4): 6.996418
• Log P: 6.996418
• Molar Refractivity: 117.8264 cm^3
• Polarizability: 42.942352 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - C379640

Lumefantrine intermediate.