Chemical ID: 4149729

Cc1ccc(c(c1)C(C)(C)C)OCC(=O)Oc2cc(c(c(c2)C)Cl)C
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue