ChemDB: Chemical Search
Download
Chemical ID: 6882218
Chemical ID:
6882218
Name [?]:
3-(4-benzyloxy-3-bromo-5-methoxy-phenyl)-N-(2,4,6-trimethylphenyl)-prop-2-enamide
SMILES [?]:
Cc1cc(c(c(c1)C)NC(=O)C=Cc2cc(c(c(c2)Br)OCc3ccccc3)OC)C
InChi [?]:
InChI=1/C26H26BrNO3/c1-17-12-18(2)25(19(3)13-17)28-24(29)11-10-21-14-22(27)26(23(15-21)30-4)31-16-20-8-6-5-7-9-20/h5-15H,16H2,1-4H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,8,31,30,26,25,27,24,28,13,12,7,3,19,15,22,2,6,4,23,14,18,16,10,5,17,20,9,11,29,21/E:(2,3)(6,7)(8,9)(12,13)(18,19)/rA:31nCCCCCCCCNCOCCCCCCCCBrOCCCCCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s17;s21;s22;s23;d24;s25;d26;d23s27;s16;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26BrNO3 |
All Atoms: | 57 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3768 |
Area: | 664.405 |
Solvation: | -5.23332 |
Coulombic: | -38.3039 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 480.394 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.22 |
LogP (Chemaxon): | 5.86 |
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 |
---|