ChemDB: Chemical Search
Download
Chemical ID: 7468011
Chemical ID:
7468011
Name [?]:
2-(2-bromo-4-tert-butyl-phenoxy)-N-[(3,4-dimethoxyphenyl)methyleneamino]acetamide
SMILES [?]:
CC(C)(C)c1ccc(c(c1)Br)OCC(=O)NN=Cc2ccc(c(c2)OC)OC
InChi [?]:
InChI=1/C21H25BrN2O4/c1-21(2,3)15-7-9-17(16(22)11-15)28-13-20(25)24-23-12-14-6-8-18(26-4)19(10-14)27-5/h6-12H,13H2,1-5H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,3,4,28,26,20,6,21,7,24,10,18,13,19,5,9,8,22,23,14,2,11,17,16,15,27,25,12/E:(1,2,3)/rA:28nCCCCCCCCCCBrOCCONNCCCCCCCOCOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;s8;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25BrN2O4 |
All Atoms: | 53 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.36115 |
Area: | 658.634 |
Solvation: | -9.1047 |
Coulombic: | -39.7449 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 449.338 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.85 |
LogP (Chemaxon): | 4.93 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|