Benzaldehyde

Synopsis, Chemistry

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Also known as: 120578-03-2, (e)-3-(2-(7-chloroquinolin-2-yl)vinyl)benzaldehyde, (e)-3-[2-(7-chloro-2-quinolinyl)ethenyl]benzaldehyde, 115104-40-0, 3-(2-(7-chloroquinoline-2-yl)-(e)-vinyl)benzaldehyde, 3-[(e)-2-(7-chloroquinolin-2-yl)ethenyl]benzaldehyde

Molecular Formula

C₁₈H₁₂ClNO

Molecular Weight

293.7 g/mol

InChI Key

JTRDWIOIDMLMNN-XBXARRHUSA-N

FDA UNII

7A6GHC3KVE

1 2D Structure

Benzaldehyde

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]benzaldehyde

2.1.2 InChI

InChI=1S/C18H12ClNO/c19-16-7-5-15-6-9-17(20-18(15)11-16)8-4-13-2-1-3-14(10-13)12-21/h1-12H/b8-4+

2.1.3 InChI Key

JTRDWIOIDMLMNN-XBXARRHUSA-N

2.1.4 Canonical SMILES

C1=CC(=CC(=C1)C=O)C=CC2=NC3=C(C=CC(=C3)Cl)C=C2

2.1.5 Isomeric SMILES

C1=CC(=CC(=C1)C=O)/C=C/C2=NC3=C(C=CC(=C3)Cl)C=C2

2.2 Other Identifiers

2.2.1 UNII

7A6GHC3KVE

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 120578-03-2

2. (e)-3-(2-(7-chloroquinolin-2-yl)vinyl)benzaldehyde

3. (e)-3-[2-(7-chloro-2-quinolinyl)ethenyl]benzaldehyde

4. 115104-40-0

5. 3-(2-(7-chloroquinoline-2-yl)-(e)-vinyl)benzaldehyde

6. 3-[(e)-2-(7-chloroquinolin-2-yl)ethenyl]benzaldehyde

7. 7a6ghc3kve

8. 3-[2-(7-chloro-2-quinolyl)vinyl]benzaldehyde

9. 3-[2-(7-chloroquinolin-2-yl)vinyl]benzaldehyde

10. 3-(2-(7-chloroquinolin-2-yl)-ethenyl)benzaldehyde

11. (e)-3-(2-(7-chloro-2-quinolinyl)ethenyl)benzaldehyde

12. 3-[2(e)-(7-chloroquinolin-2-yl)ethenyl]benzaldehyde

13. 3-[2(e)-(7-chloroquinolin-2-yl)ethenyl}benzaldehyde

14. Monal

15. Unii-7a6ghc3kve

16. Ec 421-800-1

17. Schembl919522

18. 3-((e)-2-(7-chloro-2-quinolinyl)vinyl)benzaldehyde

19. Amy741

20. Bcp10510

21. Mfcd02684215

22. Zinc22009413

23. Akos015966686

24. Ac-9619

25. Da-16869

26. Ws-02652

27. Cs-0000048

28. D83332

29. 3-(7-chloroquinol-2-yl-trans-ethenyl)benzaldehyde

30. 578c032

31. A804541

32. J-004364

33. 3-[(e)-2-(7-chloroquinolin-2-yl)vinyl]benzaldehyde

34. 3-[(e)-2-(7-chloroquinoline-2-yl)vinyl]benzaldehyde

35. 3-[(1e)-2-(7-chloro-2-quinolinyl)ethenyl]-benzaldehyde

36. 3-[(e)-2-(7-chloro-quinolin-2-yl)-vinyl]-benzaldehyde

37. 3-(2-(7-chloro-2-quinolinyl)ethenyl)benzaldehyde, (e)-

38. Benzaldehyde, 3-((1e)-2-(7-chloro-2-quinolinyl)ethenyl)-

39. Benzaldehyde, 3-(2-(7-chloro-2-quinolinyl)ethenyl)-, (e)-

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₂ClNO
Molecular Weight	293.7 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	293.0607417 g/mol
Monoisotopic Mass	293.0607417 g/mol
Topological Polar Surface Area	30 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	383
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1