1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[methoxy-(4-phenoxyphenyl)methylidene]propanedinitrile

2.1.2 InChI

InChI=1S/C17H12N2O2/c1-20-17(14(11-18)12-19)13-7-9-16(10-8-13)21-15-5-3-2-4-6-15/h2-10H,1H3

2.1.3 InChI Key

IRVRZQLHMPWLLY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=C(C#N)C#N)C1=CC=C(C=C1)OC2=CC=CC=C2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 330792-69-3

2. Propanedinitrile, 2-[methoxy(4-phenoxyphenyl)methylene]-

3. Propanedinitrile, [methoxy(4-phenoxyphenyl)methylene]-

4. Mfcd20140315

5. 2-[methoxy-(4-phenoxyphenyl)methylidene]propanedinitrile

6. 2-[methoxy(4-phenoxyphenyl)methylene]malononitrile

7. Schembl200799

8. Amy8950

9. Dtxsid901220892

10. Bcp15256

11. Cs-m2595

12. Zb1493

13. Ac-29710

14. Ds-19435

15. Sy116157

16. Dicyano-2-methoxy-2-(4-phenoxyphenyl)ethene

17. H10906

18. 1,1-dicyano-2-methoxy-2(4-phenoxyphenyl)ethene

19. 1,1-dicyano-2-methoxy-2-(4-phenoxyphenyl)ethene

20. 2-[(4-phenoxy-phenyl)-methoxy-methylene]malononitrile

21. 2-[(methoxy)(4-phenoxyphenyl)methylene]malononitrile

22. Propanedinitrile, 2-methoxy(4-henoxyphenyl)ethylene]-

23. 2-[(4-phenoxy-phenyl)-methoxy-methylene]-malononitrile

24. Propanedinitrile,2-[methoxy(4-phenoxyphenyl)methylene]-

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₂N₂O₂
Molecular Weight	276.29 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	66
Heavy Atom Count	21
Formal Charge	0
Complexity	448
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 330792-69-3

CAS 330792-69-3

CHEMISTRY

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