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Also known as: Schembl362701, Cs-0145783, 4-(5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl)-2-methylbenzoic acid, 4-(5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methyl-benzoic acid, 4-(5-(3,5-dichlorophenyl)-5-tri fluoromethyl-4,5-dihydroisoxazol-3-yl)-2-methylbenzoic acid, 4-[5-(3,5-dichloro-phenyl)-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-2-methyl-benzoic acid
Molecular Formula
C18H12Cl2F3NO3
Molecular Weight
418.2  g/mol
InChI Key
KBWVSPGZOPXKRR-UHFFFAOYSA-N

CAS 864725-62-2
1 2D Structure

CAS 864725-62-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
2.1.2 InChI
InChI=1S/C18H12Cl2F3NO3/c1-9-4-10(2-3-14(9)16(25)26)15-8-17(27-24-15,18(21,22)23)11-5-12(19)7-13(20)6-11/h2-7H,8H2,1H3,(H,25,26)
2.1.3 InChI Key
KBWVSPGZOPXKRR-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=C(C=CC(=C1)C2=NOC(C2)(C3=CC(=CC(=C3)Cl)Cl)C(F)(F)F)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Schembl362701

2. Cs-0145783

3. 4-(5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl)-2-methylbenzoic Acid

4. 4-(5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methyl-benzoic Acid

5. 4-(5-(3,5-dichlorophenyl)-5-tri Fluoromethyl-4,5-dihydroisoxazol-3-yl)-2-methylbenzoic Acid

6. 4-[5-(3,5-dichloro-phenyl)-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-2-methyl-benzoic Acid

7. 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylbenzoic Acid

8. 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazole-3-yl]-2-methylbenzoic Acid

9. 4-[5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]-2-methyl Benzoic Acid

10. 4-[5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazole-3-yl]-2-methyl Benzoic Acid

2.3 Create Date
2007-12-05
3 Chemical and Physical Properties
Molecular Weight 418.2 g/mol
Molecular Formula C18H12Cl2F3NO3
XLogP35.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area58.9
Heavy Atom Count27
Formal Charge0
Complexity605
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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