Chemical ID: 4740916

Cc1ccc(cc1)COc2ccc(cc2)C(=Cc3ccc(cc3)C(F)(F)F)C#N
Chemical ID:
4740916
Name [?]:
2-[4-(p-tolylmethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]-prop-2-enenitrile
SMILES [?]:
Cc1ccc(cc1)COc2ccc(cc2)C(=Cc3ccc(cc3)C(F)(F)F)C#N
InChi [?]:
InChI=1/C24H18F3NO/c1-17-2-4-19(5-3-17)16-29-23-12-8-20(9-13-23)21(15-28)14-18-6-10-22(11-7-18)24(25,26)27/h2-14H,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,4,6,19,23,12,14,20,22,11,15,17,28,8,2,18,5,13,16,21,10,24,25,26,27,29,9/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(25,26,27)/rA:29nCCCCCCCCOCCCCCCCCCCCCCCCFFFCN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;s18;d19;s20;d21;d18s22;s21;s24;s24;s24;s16;t28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H18F3NO
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:11.4086
Area:610.896
Solvation:-3.86381
Coulombic:-33.5611
Bond Count [?]
All:31
Single:20
Double:10
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:393.401
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:6.86
LogP (Chemaxon):6.86

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue