CAS 864725-62-2

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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

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 Formula	C₁₈H₁₂Cl₂F₃NO₃
Molecular Weight	418.2 g/mol
XLogP3	5.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	58.9
Heavy Atom Count	27
Formal Charge	0
Complexity	605
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