Ethanamine,2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethyl-

The Clomifene, with the CAS registry number 911-45-5, is also known as 2-[p-(2-Chloro-1,2-diphenylvinyl)phenoxy]triethylamine. Its EINECS number is 213-008-6. This chemical's molecular formula is C₂₆H₂₈ClNO and molecular weight is 405.96. What's more, its systematic name is 2-[4-(2-Chloro-1,2-diphenylvinyl)phenoxy]-N,N-diethylethanamine. Its classification codes are: (1)Estrogen Antagonists; (2)Estrogen Receptor Modulators; (3)Fertility Agents; (4)Fertility agents, female; (5)Hormone; (6)Hormone Antagonists; (7)Hormones, Hormone Substitutes, and Hormone Antagonists; (8)Human Data; (9)Mutation data; (10)Reproductive Control Agents; (11)Reproductive Effect; (12)Selective Estrogen Receptor Modulators; (13)Tumor data. This chemical is a triphenyl ethylene stilbene derivative which is an estrogen agonist or antagonist depending on the target tissue. Clomifene is a mixture of two geometric isomers, enclomifene (E-clomifene) and zuclomifene (Z-clomifene). It is used mainly in female infertility, in turn mainly as ovulation induction to reverse oligoovulation or anovulation such as in infertility in polycystic ovary syndrome, as well as being used for ovarian hyperstimulation, such as part of an in vitro fertilization procedure.

Physical properties of Clomifene are: (1)ACD/LogP: 5.847; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.79; (4)ACD/LogD (pH 7.4): 3.75; (5)ACD/BCF (pH 5.5): 14.48; (6)ACD/BCF (pH 7.4): 129.91; (7)ACD/KOC (pH 5.5): 31.98; (8)ACD/KOC (pH 7.4): 286.81; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 12.47 Å²; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 123.742 cm³; (15)Molar Volume: 367.622 cm³; (16)Polarizability: 49.055×10^-24cm³; (17)Surface Tension: 42.13 dyne/cm; (18)Density: 1.104 g/cm³; (19)Flash Point: 261.634 °C; (20)Enthalpy of Vaporization: 77.945 kJ/mol; (21)Boiling Point: 509 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClC(c1ccccc1)=C(c2ccc(OCCN(CC)CC)cc2)c3ccccc3
(2)Std. InChI: InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3
(3)Std. InChIKey: GKIRPKYJQBWNGO-UHFFFAOYSA-N

The toxicity data is as follows: