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XCT 790

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Name

XCT 790

EINECS N/A
CAS No. 725247-18-7 Density 1.544 g/cm3
PSA 125.37000 LogP 6.80078
Solubility N/A Melting Point N/A
Formula C23H13F9N4O3S Boiling Point N/A
Molecular Weight 596.4249 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 725247-18-7 (XCT 790) Hazard Symbols N/A
Synonyms

(2E)-3-(4-{[2,4-Bis(trifluoromethyl)benzyl]oxy}-3-methoxyphenyl)-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acrylamide; 2-Propenamide, 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-, (2E)-

 

XCT 790 Specification

The XCT 790, with CAS registry number 725247-18-7, has the systematic name of (2E)-3-(4-{[2,4-bis(trifluoromethyl)benzyl]oxy}-3-methoxyphenyl)-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide. This chemical should be stored at the temperature of 4°C. And the chemical formula of this chemical is C23H13F9N4O3S.

Physical properties of XCT 790: (1)ACD/LogP: 6.09; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 7; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 116.58 Å2; (7)Index of Refraction: 1.55; (8)Molar Refractivity: 123.09 cm3; (9)Molar Volume: 386.2 cm3; (10)Polarizability: 48.79×10-24cm3; (11)Surface Tension: 41.8 dyne/cm; (12)Density: 1.544 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1nnc(s1)C(F)(F)F)C(\C#N)=C\c3ccc(OCc2ccc(cc2C(F)(F)F)C(F)(F)F)c(OC)c3
(2)InChI: InChI=1/C23H13F9N4O3S/c1-38-17-7-11(6-13(9-33)18(37)34-20-36-35-19(40-20)23(30,31)32)2-5-16(17)39-10-12-3-4-14(21(24,25)26)8-15(12)22(27,28)29/h2-8H,10H2,1H3,(H,34,36,37)/b13-6+
(3)InChIKey: HQFNFOOGGLSBBT-AWNIVKPZBQ
(4)Std. InChI: InChI=1S/C23H13F9N4O3S/c1-38-17-7-11(6-13(9-33)18(37)34-20-36-35-19(40-20)23(30,31)32)2-5-16(17)39-10-12-3-4-14(21(24,25)26)8-15(12)22(27,28)29/h2-8H,10H2,1H3,(H,34,36,37)/b13-6+
(5)Std. InChIKey: HQFNFOOGGLSBBT-AWNIVKPZSA-N

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