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CAS 179162-64-2
PharmaCompass
CAS 179162-64-2
Also known as: Methyl 4-(5-(4-(pentyloxy)phenyl)isoxazol-3-yl)benzoate, 179162-64-2, Ak163797, Benzoic acid, 4-[5-[4-(pentyloxy)phenyl]-3-isoxazolyl]-, methyl ester, Methyl 4-{5-[4-(pentyloxy)phenyl]-1,2-oxazol-3-yl}benzoate, Schembl5147869
Molecular Formula
C22H23NO4
Molecular Weight
365.429  g/mol
InChI Key
JLCLOAYOQLRDSK-UHFFFAOYSA-N

1 2D Structure

CAS 179162-64-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate
2.1.2 InChI
InChI=1S/C22H23NO4/c1-3-4-5-14-26-19-12-10-17(11-13-19)21-15-20(23-27-21)16-6-8-18(9-7-16)22(24)25-2/h6-13,15H,3-5,14H2,1-2H3
2.1.3 InChI Key
JLCLOAYOQLRDSK-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)OC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Methyl 4-(5-(4-(pentyloxy)phenyl)isoxazol-3-yl)benzoate

2. 179162-64-2

3. Ak163797

4. Benzoic Acid, 4-[5-[4-(pentyloxy)phenyl]-3-isoxazolyl]-, Methyl Ester

5. Methyl 4-{5-[4-(pentyloxy)phenyl]-1,2-oxazol-3-yl}benzoate

6. Schembl5147869

7. Ctk0e3328

8. Dtxsid70444199

9. Ebd961817

10. Zinc66351909

11. Akos015917831

12. He064801

13. Ax8294917

14. Am20090709

15. St24047875

16. Z1745

17. L-1827

18. I14-8800

19. Methyl 4-[5-(4-pentyloxyphenyl)isoxazol-3-yl]benzoate

20. Methyl 4-[5-(4-n-pentyloxyphenyl)isoxazol-3-yl]benzoate

21. 4-[5-(4-pentyloxyphenyl)isoxazole-3-yl]benzoic Acid Methyl Ester

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 365.429 g/mol
Molecular Formula C22H23NO4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass365.163 g/mol
Monoisotopic Mass365.163 g/mol
Topological Polar Surface Area61.6 A^2
Heavy Atom Count27
Formal Charge0
Complexity442
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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