2-[(5E)-5-[2-(dicyanomethylidene)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-ylidene]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-ylidene]propanedinitrile

C26H6F8N6O4 — CID 167297081

IUPAC2-[(5E)-5-[2-(dicyanomethylidene)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-ylidene]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1nc(-c2ccc(OC(F)(F)F)c(F)c2)/c(=c2\oc(=C(C#N)C#N)nc2-c2ccc(OC(F)(F)F)c(F)c2)o1
InChIInChI=1S/C26H6F8N6O4/c27-15-5-11(1-3-17(15)43-25(29,30)31)19-21(41-23(39-19)13(7-35)8-36)22-20(40-24(42-22)14(9-37)10-38)12-2-4-18(16(28)6-12)44-26(32,33)34/h1-6H/b22-21+
InChIKeySQYOIXRGOJPBJG-QURGRASLSA-N
MW618.36 g/mol
LogP4.75
Rot. Bonds4

About 2-[(5E)-5-[2-(dicyanomethylidene)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-ylidene]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-ylidene]propanedinitrile

2-[(5E)-5-[2-(dicyanomethylidene)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-ylidene]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-ylidene]propanedinitrile (PubChem CID 167297081) has the molecular formula C26H6F8N6O4 and a molecular weight of 618.36 g/mol. Its IUPAC name is 2-[(5E)-5-[2-(dicyanomethylidene)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-ylidene]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5E)-5-[2-(dicyanomethylidene)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-ylidene]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-ylidene]propanedinitrile
PubChem CID167297081
Molecular FormulaC26H6F8N6O4
Molecular Weight618.36 g/mol
Exact Mass618.03
IUPAC Name2-[(5E)-5-[2-(dicyanomethylidene)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-ylidene]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1nc(-c2ccc(OC(F)(F)F)c(F)c2)/c(=c2\oc(=C(C#N)C#N)nc2-c2ccc(OC(F)(F)F)c(F)c2)o1
InChIInChI=1S/C26H6F8N6O4/c27-15-5-11(1-3-17(15)43-25(29,30)31)19-21(41-23(39-19)13(7-35)8-36)22-20(40-24(42-22)14(9-37)10-38)12-2-4-18(16(28)6-12)44-26(32,33)34/h1-6H/b22-21+
InChIKeySQYOIXRGOJPBJG-QURGRASLSA-N
XLogP4.75
TPSA165.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.36
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[(5E)-5-[2-(dicyanomethylidene)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-ylidene]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-ylidene]propanedinitrile with MolForge

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Related Compounds

2-[(5Z)-4-[3,5-bis(trifluoromethyl)phenyl]-5-[(5E)-5-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-1,3-oxazol-5-ylidene]furan-2-ylidene]-1,3-oxazol-2-ylidene]propanedinitrile
CID 167048960
2-[(5E)-5-[(2Z)-2-(1-cyanoethylidene)-4-(4-methylphenyl)-1,3-oxazol-5-ylidene]-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-ylidene]propanedinitrile
CID 163567188
2-[3,6-bis[3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile
CID 166813981
4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenol
CID 90022757
2-fluoro-1-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]benzene
CID 118811736
2-chloro-5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazole
CID 71226998
2-fluoro-1-(trifluoromethoxy)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 118845597
2-[3,6-bis(4-cyano-3-fluorophenyl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile
CID 146535483
4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]benzonitrile
CID 118245666
4-[4-[amino-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methoxy]phenyl]benzonitrile
CID 139516373
1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-methylnaphthalene
CID 23565854
2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 134628099

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[2-(dicyanomethylidene)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-ylidene]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5E)-5-[2-(dicyanomethylidene)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-ylidene]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-ylidene]propanedinitrile (CID 167297081) is 2-[(5E)-5-[2-(dicyanomethylidene)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-ylidene]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5E)-5-[2-(dicyanomethylidene)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-ylidene]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5E)-5-[2-(dicyanomethylidene)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-ylidene]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-ylidene]propanedinitrile is N#CC(C#N)=c1nc(-c2ccc(OC(F)(F)F)c(F)c2)/c(=c2\oc(=C(C#N)C#N)nc2-c2ccc(OC(F)(F)F)c(F)c2)o1.
What is the InChIKey of 2-[(5E)-5-[2-(dicyanomethylidene)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-ylidene]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-ylidene]propanedinitrile?
The InChIKey is SQYOIXRGOJPBJG-QURGRASLSA-N. The full InChI is InChI=1S/C26H6F8N6O4/c27-15-5-11(1-3-17(15)43-25(29,30)31)19-21(41-23(39-19)13(7-35)8-36)22-20(40-24(42-22)14(9-37)10-38)12-2-4-18(16(28)6-12)44-26(32,33)34/h1-6H/b22-21+.
What are the key properties of 2-[(5E)-5-[2-(dicyanomethylidene)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-ylidene]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-ylidene]propanedinitrile?
2-[(5E)-5-[2-(dicyanomethylidene)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-ylidene]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-ylidene]propanedinitrile has a molecular weight of 618.36 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[2-(dicyanomethylidene)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-ylidene]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-ylidene]propanedinitrile is sourced from PubChem (CID 167297081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).