CAS 30131-16-9

1 2D Structure

CAS 30131-16-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(4-phenylbutoxy)benzoic acid

2.1.2 InChI

InChI=1S/C17H18O3/c18-17(19)15-9-11-16(12-10-15)20-13-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-12H,4-5,8,13H2,(H,18,19)

2.1.3 InChI Key

XWCWFMQMZZPALR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 30131-16-9

2. Benzoic Acid, 4-(4-phenylbutoxy)-

3. 4-(4-phenylbutoxy)-benzoic Acid

4. Mfcd07787608

5. P-(phenylbutoxy)benzoic Acid

6. 4-(4-phenylbutoxy)benzoicacid

7. P-(4-phenylbutoxy)benzoic Acid

8. Schembl2312866

9. 4-(4-phenyl Butoxy)benzoic Acid

10. Dtxsid30453146

11. 4-(4-phenylbutyloxy)benzoic Acid

12. 4-(4-phenyl Butoxy) Benzoic Acid

13. Amy13481

14. Bcp12462

15. Zinc40434025

16. Akos015914927

17. Cs-w012381

18. Ds-18357

19. Sy035747

20. Db-047713

21. Ft-0638906

22. P1997

23. A25198

24. D70470

25. 131p169

26. 4-(4-phenylbutoxy)benzoic Acid (intermediate Of Pranlukast);p-phenylbutoxybenzoic Acid

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₈O₃
Molecular Weight	270.32 g/mol
XLogP3	5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	270.125594432 g/mol
Monoisotopic Mass	270.125594432 g/mol
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	276
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

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CAS 30131-16-9

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