1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid

2.1.2 InChI

InChI=1S/C18H11Cl2F4NO3/c1-8-4-9(2-3-11(8)16(26)27)14-7-17(28-25-14,18(22,23)24)10-5-12(19)15(21)13(20)6-10/h2-6H,7H2,1H3,(H,26,27)

2.1.3 InChI Key

KVDAGBPQBOYRKB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC(=C1)C2=NOC(C2)(C3=CC(=C(C(=C3)Cl)F)Cl)C(F)(F)F)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1332698-41-5

2. 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydro-3-isoxazolyl]-2-methylbenzoic Acid

3. Schembl14721995

4. Sy348257

5. G61387

6. 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylbenzoic Acid

2.3 Create Date

2015-02-02

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₁Cl₂F₄NO₃
Molecular Weight	436.2 g/mol
XLogP3	5.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	58.9
Heavy Atom Count	28
Formal Charge	0
Complexity	635
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4-(5-(3,5-Dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoic Acid