1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylic acid

2.1.2 InChI

InChI=1S/C22H12ClF6NO3/c23-13-8-11(7-12(9-13)21(24,25)26)20(22(27,28)29)10-18(30-33-20)16-5-6-17(19(31)32)15-4-2-1-3-14(15)16/h1-9H,10H2,(H,31,32)

2.1.3 InChI Key

MOPRTNBRBCOWOG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl2780339

2. 1308362-48-2

3. 4-(5-(3-chloro-5-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-1-naphthoic Acid

2.3 Create Date

2015-02-12

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₁₂ClF₆NO₃
Molecular Weight	487.8 g/mol
XLogP3	6.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	58.9
Heavy Atom Count	33
Formal Charge	0
Complexity	787
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

CAS 1308362-48-2