Chemical ID: 6882218

Cc1cc(c(c(c1)C)NC(=O)C=Cc2cc(c(c(c2)Br)OCc3ccccc3)OC)C
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

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