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Chemical ID: 5269711
Chemical ID:
5269711
Name [?]:
[4-[3-(2,4-dichlorophenyl)prop-2-enoyl]phenyl] benzoate
SMILES [?]:
c1ccc(cc1)C(=O)Oc2ccc(cc2)C(=O)C=Cc3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C22H14Cl2O3/c23-18-10-6-15(20(24)14-18)9-13-21(25)16-7-11-19(12-8-16)27-22(26)17-4-2-1-3-5-17/h1-14H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,21,12,14,19,22,11,15,18,24,20,13,4,23,10,25,16,7,27,26,17,8,9/E:(2,3)(4,5)(7,8)(11,12)/rA:27nCCCCCCCOOCCCCCCCOCCCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s25;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H14Cl2O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6514 |
Area: | 615.664 |
Solvation: | -2.74021 |
Coulombic: | -32.4948 |
Bond Count [?]
All: | 29 |
Single: | 17 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 397.25 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.59 |
LogP (Chemaxon): | 6.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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