1 2D Structure

2D Structure

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. 179162-64-2

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

3. Methyl 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate

4. Schembl5147869

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

6. Dtxsid70444199

7. Zinc66351909

8. Akos015917831

9. As-77258

10. Db-114732

11. Am20090709

12. Cs-0152126

13. F18338

14. A881275

15. Methyl4-(5-(4-(pentyloxy)phenyl)isoxazol-3-yl)benzoate

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

17. 4-[5-(4-pentyloxy-phenyl)-isoxazol-3-yl]-benzoic Acid Methyl Ester

18. 4-[5-(4-pentyloxyphenyl)isoxazole-3-yl]benzoic Acid Methyl Ester

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

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₃NO₄
Molecular Weight	365.4 g/mol
XLogP3	5.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Exact Mass	365.16270821 g/mol
Monoisotopic Mass	365.16270821 g/mol
Topological Polar Surface Area	61.6 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	442
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 179162-64-2