(2R)-3-Chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]propyl ester 4-Methoxybenzoic Acid - CAS 1253202-35-5

Catalog:	BB069952
Product Name:	(2R)-3-Chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]propyl ester 4-Methoxybenzoic Acid
CAS:	1253202-35-5
Synonyms:	(R)-3-Chloro-2-((4-(trifluoromethoxy)benzyl)oxy)propyl 4-methoxybenzoate; [(2R)-3-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]propyl] 4-methoxybenzoate; (R)-3-Chloro-2-((4-(trifluoromethoxy)-benzyl)oxy)propyl 4-methoxybenzoate; (2R)-3-Chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]propyl ester 4-Methoxybenzoic Acid

Technical Data

IUPAC Name:	[(2R)-3-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]propyl] 4-methoxybenzoate
Description:	(2R)-3-Chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]propyl ester 4-Methoxybenzoic Acid is an intermediate in the synthesis of novel anti-tuberculosis drug (S)-PA 824 (P122500).
Molecular Weight:	418.79
Molecular Formula:	C19H18ClF3O5
Canonical SMILES:	COC1=CC=C(C=C1)C(=O)OCC(CCl)OCC2=CC=C(C=C2)OC(F)(F)F
InChI:	InChI=1S/C19H18ClF3O5/c1-25-15-8-4-14(5-9-15)18(24)27-12-17(10-20)26-11-13-2-6-16(7-3-13)28-19(21,22)23/h2-9,17H,10-12H2,1H3/t17-/m0/s1
InChI Key:	MZTNEJYTZOHGNF-KRWDZBQOSA-N
Solubility:	Chloroform, DCM, Ethyl Acetate, Methanol
Appearance:	Yellow Solid
References:	Marsini, M. A., et al. J. Org. CHem., 75, 7479 (2010).

Complexity:	461
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	418.0794859
Formal Charge:	0
Heavy Atom Count:	28
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	418.0794859
Rotatable Bond Count:	10
Topological Polar Surface Area:	54Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.9