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Chemical ID: 5759605
Chemical ID:
5759605
Name [?]:
3-(2,4-dichlorophenyl)-1-(4-tert-butylphenyl)-prop-2-en-1-one
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)C=Cc2ccc(cc2Cl)Cl
InChi [?]:
InChI=1/C19H18Cl2O/c1-19(2,3)15-8-4-14(5-9-15)18(22)11-7-13-6-10-16(20)12-17(13)21/h4-12H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,7,9,16,14,6,10,17,13,19,15,8,5,18,20,11,2,22,21,12/E:(1,2,3)(4,5)(8,9)/rA:22nCCCCCCCCCCCOCCCCCCCCClCl/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s20;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18Cl2O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6562 |
Area: | 536.721 |
Solvation: | -1.76184 |
Coulombic: | -13.0003 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 333.251 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.91 |
LogP (Chemaxon): | 6.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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