Chemical ID: 5416825

c1cc(ccc1C#N)c2ccc(cc2)OC(=O)C=Cc3ccc(cc3Cl)Cl
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

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