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Chemical ID: 5416825
Chemical ID:
5416825
Name [?]:
[4-(4-cyanophenyl)phenyl] 3-(2,4-dichlorophenyl)prop-2-enoate
SMILES [?]:
c1cc(ccc1C#N)c2ccc(cc2)OC(=O)C=Cc3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C22H13Cl2NO2/c23-19-9-5-18(21(24)13-19)8-12-22(26)27-20-10-6-17(7-11-20)16-3-1-15(14-25)2-4-16/h1-13H
InChi Info:
AuxInfo=1/0/N:1,5,2,4,21,10,14,19,22,11,13,18,24,7,6,3,9,20,23,12,25,16,27,26,8,17,15/E:(1,2)(3,4)(6,7)(10,11)/rA:27nCCCCCCCNCCCCCCOCOCCCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;s9;d10;s11;d12;d9s13;s12;s15;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s25;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H13Cl2NO2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.932 |
Area: | 619.568 |
Solvation: | -2.55719 |
Coulombic: | -26.5583 |
Bond Count [?]
All: | 29 |
Single: | 17 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 394.25 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.7 |
LogP (Chemaxon): | 6.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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