(2-{4-[(E)-1,2-bis(4-chlorophenyl)ethenyl]phenoxy}ethyl)diethylamine; 2-hydroxypropane-1,2,3-tricarboxylic acid

• ChemBase ID: 166199
• Molecular Formular: C32H35Cl2NO8
• Molecular Mass: 632.5282
• Monoisotopic Mass: 631.17397245
• SMILES: c1cc(ccc1/C(=C\c1ccc(cc1)Cl)/c1ccc(cc1)Cl)OCCN(CC)CC.C(CC(=O)O)(CC(=O)O)(O)C(=O)O
• Canonical SMILES: OC(=O)CC(C(=O)O)(CC(=O)O)O.CCN(CCOc1ccc(cc1)/C(=C\c1ccc(cc1)Cl)/c1ccc(cc1)Cl)CC
• InChI: InChI=1S/C26H27Cl2NO.C6H8O7/c1-3-29(4-2)17-18-30-25-15-9-22(10-16-25)26(21-7-13-24(28)14-8-21)19-20-5-11-23(27)12-6-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-16,19H,3-4,17-18H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-19-
• InChIKey: FMWQEUHCTXAKDS-XDUZALLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{4-[(E)-1,2-bis(4-chlorophenyl)ethenyl]phenoxy}ethyl)diethylamine; 2-hydroxypropane-1,2,3-tricarboxylic acid
• IUPAC Traditional name: (2-{4-[(E)-1,2-bis(4-chlorophenyl)ethenyl]phenoxy}ethyl)diethylamine; citro
• Synonyms: 2-[4-[1,2-Bis(4-chlorophenyl)ethenyl]phenoxy]-N,N-diethylethanamine 2-Hydroxy-1,2,3-propanetricarboxylate; 2-[p-[1,2-Bis(p-chlorophenyl)vinyl]phenoxy]triethylamine Citrate; Deschloro-4,4'-dichloro Clomiphene Citrate(E/Z Mixture)

Database IDs

• CAS Number: 117884-83-0
• PubChem SID: 162260332
• PubChem CID: 71315613

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.200115
• LogD (pH = 7.4): 5.6218023
• Log P: 7.528964
• Molar Refractivity: 138.6546 cm^3
• Polarizability: 50.088726 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 124-127°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D289020

An impurity of of Clomiphene Citrate (C587025).