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Chemical ID: 4740916
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
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Experimental Annotations
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Descriptor Annotations
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