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Chemical ID: 4149729
Chemical ID:
4149729
Name [?]:
(4-chloro-3,5-dimethyl-phenyl) 2-(4-methyl-2-tert-butyl-phenoxy)acetate
SMILES [?]:
Cc1ccc(c(c1)C(C)(C)C)OCC(=O)Oc2cc(c(c(c2)C)Cl)C
InChi [?]:
InChI=1/C21H25ClO3/c1-13-7-8-18(17(9-13)21(4,5)6)24-12-19(23)25-16-10-14(2)20(22)15(3)11-16/h7-11H,12H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,23,25,9,10,11,3,4,7,22,18,13,2,21,19,17,6,5,14,20,8,24,15,12,16/E:(2,3)(4,5,6)(10,11)(14,15)/rA:25nCCCCCCCCCCCOCCOOCCCCCCCClC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s8;s8;s5;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25ClO3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6094 |
Area: | 583.488 |
Solvation: | -2.97776 |
Coulombic: | -29.0412 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 360.874 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.05 |
LogP (Chemaxon): | 6.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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