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Chemical ID: 7467723
Chemical ID:
7467723
Name [?]:
(2,4-ditert-butylphenyl) 2-(2-bromo-4-chloro-phenoxy)acetate
SMILES [?]:
CC(C)(C)c1ccc(c(c1)C(C)(C)C)OC(=O)COc2ccc(cc2Br)Cl
InChi [?]:
InChI=1/C22H26BrClO3/c1-21(2,3)14-7-9-18(16(11-14)22(4,5)6)27-20(25)13-26-19-10-8-15(24)12-17(19)23/h7-12H,13H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,3,4,12,13,14,6,22,7,21,10,24,18,5,23,9,25,8,20,16,2,11,26,27,17,19,15/E:(1,2,3)(4,5,6)/rA:27nCCCCCCCCCCCCCCOCOCOCCCCCCBrCl/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;s11;s11;s11;s8;s15;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s25;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26BrClO3 |
All Atoms: | 53 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6777 |
Area: | 632.12 |
Solvation: | -3.12527 |
Coulombic: | -30.083 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 453.797 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.78 |
LogP (Chemaxon): | 7.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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