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Chemical ID: 7004644
Chemical ID:
7004644
Name [?]:
[4-[3-(2,4-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate
SMILES [?]:
c1ccc(c(c1)C(=O)Oc2ccc(cc2)C(=O)C=Cc3ccc(cc3Cl)Cl)Cl
InChi [?]:
InChI=1/C22H13Cl3O3/c23-16-9-5-14(20(25)13-16)8-12-21(26)15-6-10-17(11-7-15)28-22(27)18-3-1-2-4-19(18)24/h1-13H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,21,12,14,19,22,11,15,18,24,20,13,23,10,5,4,25,16,7,27,28,26,17,8,9/E:(6,7)(10,11)/rA:28nCCCCCCCOOCCCCCCCOCCCCCCCCClClCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s25;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H13Cl3O3 |
All Atoms: | 41 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.322 |
Area: | 660.277 |
Solvation: | -3.18492 |
Coulombic: | -32.0454 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 431.695 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.22 |
LogP (Chemaxon): | 6.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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