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| CAS No.: | 169218-76-2 |
|---|---|
| Name: | (S)-4-benzyl-3-((2R,3R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxy-2-methylbutanoyl)oxazolidin-2-one |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C21H20ClF2NO4 |
| Molecular Weight: | 423.84 |
| Synonyms: | (S)-4-benzyl-3-((2R,3R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxy-2-methylbutanoyl)oxazolidin-2-one; |
| Density: | 1.387 g/cm3 |
| Boiling Point: | 589.906 °C at 760 mmHg |
| Flash Point: | 310.564 °C |
| PSA: | 66.84000 |
| LogP: | 3.55530 |
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Specification
The (4S)-3-[(2R,3R)-4-Chloro-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-1-oxobutyl]-4-(phenylmethyl)-2-oxazolidinone, with the CAS number 169218-76-2, is also called (S)-4-benzyl-3-((2R,3R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxy-2-methylbutanoyl)oxazolidin-2-one. The systematic name is (4S)-4-benzyl-3-[(2R,3R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one. Its molecular formula is C21H20ClF2NO4.
The properties of the (4S)-3-[(2R,3R)-4-Chloro-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-1-oxobutyl]-4-(phenylmethyl)-2-oxazolidinone are: (1)ACD/LogP: 3.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 93; (6)ACD/BCF (pH 7.4): 93; (7)ACD/KOC (pH 5.5): 891; (8)ACD/KOC (pH 7.4): 891; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 66.84 Å2; (13)Index of Refraction: 1.581; (14)Molar Refractivity: 101.798 cm3; (15)Molar Volume: 305.636 cm3; (16)Polarizability: 40.356×10-24cm3; (17)Surface Tension: 53.982 dyne/cm; (18)Enthalpy of Vaporization: 92.579 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(c(F)c1)[C@@](O)(CCl)[C@H](C(=O)N2C(=O)OC[C@@H]2Cc3ccccc3)C
(2)InChI: InChI=1/C21H20ClF2NO4/c1-13(21(28,12-22)17-8-7-15(23)10-18(17)24)19(26)25-16(11-29-20(25)27)9-14-5-3-2-4-6-14/h2-8,10,13,16,28H,9,11-12H2,1H3/t13-,16-,21+/m0/s1
(3)InChIKey: VWEREKJCRSAXPE-UYTHQXMGBB