4-[1-[3-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(trifluoromethyl)benzonitrile

C24H15F3N2O — CID 24899468

IUPAC4-[1-[3-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(trifluoromethyl)benzonitrile
SMILESC=C(c1cccc(COc2ccc(C#N)cc2)c1)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C24H15F3N2O/c1-16(20-7-8-21(14-29)23(12-20)24(25,26)27)19-4-2-3-18(11-19)15-30-22-9-5-17(13-28)6-10-22/h2-12H,1,15H2
InChIKeyGLQDXLSYKJGKQC-UHFFFAOYSA-N
MW404.39 g/mol
LogP6.09
Rot. Bonds5

About 4-[1-[3-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(trifluoromethyl)benzonitrile

4-[1-[3-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 24899468) has the molecular formula C24H15F3N2O and a molecular weight of 404.39 g/mol. Its IUPAC name is 4-[1-[3-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[1-[3-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(trifluoromethyl)benzonitrile
PubChem CID24899468
Molecular FormulaC24H15F3N2O
Molecular Weight404.39 g/mol
Exact Mass404.11
IUPAC Name4-[1-[3-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(trifluoromethyl)benzonitrile
SMILESC=C(c1cccc(COc2ccc(C#N)cc2)c1)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C24H15F3N2O/c1-16(20-7-8-21(14-29)23(12-20)24(25,26)27)19-4-2-3-18(11-19)15-30-22-9-5-17(13-28)6-10-22/h2-12H,1,15H2
InChIKeyGLQDXLSYKJGKQC-UHFFFAOYSA-N
XLogP6.09
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.39
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-acetylphenyl)methoxy]benzonitrile;diiodovanadium
CID 159145288
4-[(3-methylphenyl)methoxy]benzonitrile
CID 2226315
ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile
CID 91060810
4-[[3-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidine-1-carbonyl]phenyl]methoxy]benzonitrile
CID 4748323
4-[[3-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile
CID 40646550
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106
4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzonitrile
CID 10863286
4-(2-hydroxyethoxy)-2-(trifluoromethyl)benzonitrile
CID 43138569
4-(2-phenylacetyl)-2-(trifluoromethyl)benzonitrile
CID 141303846
4-[[(2R)-3-(4-cyanophenoxy)-2-hydroxypropyl]amino]-2-(trifluoromethyl)benzonitrile
CID 126600299
2-(4-cyanophenoxy)-N'-[1-[3-(trifluoromethyl)phenyl]ethenyl]acetohydrazide
CID 2383224
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
CID 11517854

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[1-[3-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(trifluoromethyl)benzonitrile (CID 24899468) is 4-[1-[3-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[1-[3-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[1-[3-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(trifluoromethyl)benzonitrile is C=C(c1cccc(COc2ccc(C#N)cc2)c1)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[1-[3-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is GLQDXLSYKJGKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2O/c1-16(20-7-8-21(14-29)23(12-20)24(25,26)27)19-4-2-3-18(11-19)15-30-22-9-5-17(13-28)6-10-22/h2-12H,1,15H2.
What are the key properties of 4-[1-[3-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(trifluoromethyl)benzonitrile?
4-[1-[3-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 404.39 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 24899468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).