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Also known as: Schembl2780339, 1308362-48-2, 4-(5-(3-chloro-5-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-1-naphthoic acid
Molecular Formula
C22H12ClF6NO3
Molecular Weight
487.8  g/mol
InChI Key
MOPRTNBRBCOWOG-UHFFFAOYSA-N

CAS 1308362-48-2
1 2D Structure

CAS 1308362-48-2

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 Weight 487.8 g/mol
Molecular Formula C22H12ClF6NO3
XLogP36.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area58.9
Heavy Atom Count33
Formal Charge0
Complexity787
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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