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

• ChemBase ID: 164259
• Molecular Formular: C32H35Cl2NO8
• Molecular Mass: 632.5282
• Monoisotopic Mass: 631.17397245
• SMILES: c1cc(c(cc1/C(=C(\c1ccccc1)/Cl)/c1ccccc1)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(cc1Cl)/C(=C(\c1ccccc1)/Cl)/c1ccccc1)CC
• InChI: InChI=1S/C26H27Cl2NO.C6H8O7/c1-3-29(4-2)17-18-30-24-16-15-22(19-23(24)27)25(20-11-7-5-8-12-20)26(28)21-13-9-6-10-14-21;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)/b26-25+
• InChIKey: JYEQAMSFCSHCEJ-BTKVJIOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{2-chloro-4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy}ethyl)diethylamine; 2-hydroxypropane-1,2,3-tricarboxylic acid
• IUPAC Traditional name: (2-{2-chloro-4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy}ethyl)diethylamine; citro
• Synonyms: 2-[2-Chloro-4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine 2-Hydroxy-1,2,3-propanetricarboxylate; 2-Chloro Clomiphene Citrate(E/Z Mixture)

Database IDs

• PubChem SID: 162258394
• PubChem CID: 71314726

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7763665
• LogD (pH = 7.4): 5.2446065
• Log P: 7.0789824
• Molar Refractivity: 138.566 cm^3
• Polarizability: 50.070602 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - C365645

An impurity of of Clomiphene Citrate (C587025).