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13554-26-2

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Basic Information
CAS No.: 13554-26-2
Name: 1-(2-{4-[(1Z)-1-(4-fluorophenyl)-2-phenylprop-1-en-1-yl]phenoxy}ethyl)pyrrolidine 2-hydroxypropane-1,2,3-tricarboxylate (salt)
Molecular Structure:
Molecular Structure of 13554-26-2 (1-(2-{4-[(1Z)-1-(4-fluorophenyl)-2-phenylprop-1-en-1-yl]phenoxy}ethyl)pyrrolidine 2-hydroxypropane-1,2,3-tricarboxylate (salt))
Formula: C33H36FNO8
Molecular Weight: 593.6392
Boiling Point: 512.7 °C at 760 mmHg
Flash Point: 263.8 °C
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Specification

The 1-[2-[4-[(Z)-1-(4-Fluorophenyl)-2-phenyl-prop-1-enyl]phenoxy]ethyl]pyrrolidine; 2-hydroxypropane-1,2,3-tricarboxylic acid has CAS registry number 13554-26-2. This chemical's molecular formula is C33H36FNO8 and molecular weight is 593.6392. What's more, its systematic name is 1-(2-{4-[(1Z)-1-(4-Fluorophenyl)-2-phenylprop-1-en-1-yl]phenoxy}ethyl)pyrrolidine 2-hydroxypropane-1,2,3-tricarboxylate (salt).

Physical properties about the 1-[2-[4-[(Z)-1-(4-Fluorophenyl)-2-phenyl-prop-1-enyl]phenoxy]ethyl]pyrrolidine; 2-hydroxypropane-1,2,3-tricarboxylic acid are: (1)ACD/LogP: 7.95; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 12.47 Å2; (7)Flash Point: 263.8 °C; (8)Enthalpy of Vaporization: 78.39 kJ/mol; (9)Boiling Point: 512.7 °C at 760 mmHg; (10)Vapour Pressure: 1.27E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C(O)(CC(=O)O)CC(=O)O.Fc1ccc(cc1)/C(=C(\c2ccccc2)C)c4ccc(OCCN3CCCC3)cc4
(2) InChI: InChI=1/C27H28FNO.C6H8O7/c1-21(22-7-3-2-4-8-22)27(23-9-13-25(28)14-10-23)24-11-15-26(16-12-24)30-20-19-29-17-5-6-18-29;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-4,7-16H,5-6,17-20H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b27-21+;
(3) InChIKey: CIMZBYHRLGJITL-XTNAOULABW