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Chemical ID: 4729474
Chemical ID:
4729474
Name [?]:
3-(3,4-dichlorophenyl)-1-(2,3,4,5,6-pentamethylphenyl)-prop-2-en-1-one
SMILES [?]:
Cc1c(c(c(c(c1C)C)C(=O)C=Cc2ccc(c(c2)Cl)Cl)C)C
InChi [?]:
InChI=1/C20H20Cl2O/c1-11-12(2)14(4)20(15(5)13(11)3)19(23)9-7-16-6-8-17(21)18(22)10-16/h6-10H,1-5H3
InChi Info:
AuxInfo=1/0/N:1,8,23,9,22,15,13,16,12,19,2,7,3,6,4,14,17,18,10,5,21,20,11/E:(2,3)(4,5)(12,13)(14,15)/rA:23nCCCCCCCCCCOCCCCCCCCClClCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s5;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s17;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20Cl2O |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5046 |
Area: | 535.961 |
Solvation: | -1.89444 |
Coulombic: | -11.3995 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 347.278 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 7.28 |
LogP (Chemaxon): | 7.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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