CAS 179162-55-1

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Also known as: 179162-55-1, Benzoic acid, 4-[5-[4-(pentyloxy)phenyl]-3-isoxazolyl]-, 4-[5-(4-pentyloxyphenyl)isoxazol-3-yl]benzoic acid, 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid, 4-{5-[4-(pentyloxy)phenyl]isoxazol-3-yl}benzoic acid, Micafungin impurity 3

Molecular Formula

C₂₁H₂₁NO₄

Molecular Weight

351.4 g/mol

InChI Key

PDTXSIGPZDVVIX-UHFFFAOYSA-N

1 2D Structure

CAS 179162-55-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid

2.1.2 InChI

InChI=1S/C21H21NO4/c1-2-3-4-13-25-18-11-9-16(10-12-18)20-14-19(22-26-20)15-5-7-17(8-6-15)21(23)24/h5-12,14H,2-4,13H2,1H3,(H,23,24)

2.1.3 InChI Key

PDTXSIGPZDVVIX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 179162-55-1

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

3. 4-[5-(4-pentyloxyphenyl)isoxazol-3-yl]benzoic Acid

4. 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic Acid

5. 4-{5-[4-(pentyloxy)phenyl]isoxazol-3-yl}benzoic Acid

6. Micafungin Impurity 3

7. Schembl2353533

8. Mfcd20267356

9. Zinc79047850

10. Akos025395935

11. Ds-8489

12. Sb18167

13. Db-113097

14. Am20090710

15. Cs-0160970

16. F52834

17. A924886

18. A1-01692

19. 4-(5-(4-(pentyloxy)phenyl)isoxazol-3-yl)benzoicacid

20. 4-[5-(4-n-pentyloxyphenyl)isoxazol-3-yl]benzoic Acid

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

22. 4-(5-{4-[(pent-1-yl)oxy]phenyl}isoxazol-3-yl)benzoic Acid

23. 4-{5-[4-(pentyloxy)phenyl]-1,2-oxazol-3-yl}benzoic Acid

24. 4-{5-[4-(pentyloxy)phenyl]-1,2-oxazol-3-yl}benzoic Acid, 3-(4-carboxyphenyl)-5-[4-(pentyloxy)phenyl]-1,2-oxazole

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₁NO₄
Molecular Weight	351.4 g/mol
XLogP3	5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	351.14705815 g/mol
Monoisotopic Mass	351.14705815 g/mol
Topological Polar Surface Area	72.6 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	428
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