Basic information
- Name:
XCT 790
- CAS No.:
725247-18-7
- Molecular Structure:
- Formula:
- C23H13F9N4O3S
- Molecular Weight:
- 596.4249
- Density:
- 1.544 g/cm3
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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