Chemical ID: 6882215

CCc1ccc(cc1)NC(=O)C=Cc2cc(c(c(c2)Br)OCc3ccccc3)OC
Chemical ID:
6882215
Name [?]:
3-(4-benzyloxy-3-bromo-5-methoxy-phenyl)-N-(4-ethylphenyl)-prop-2-enamide
SMILES [?]:
CCc1ccc(cc1)NC(=O)C=Cc2cc(c(c(c2)Br)OCc3ccccc3)OC
InChi [?]:
InChI=1/C25H24BrNO3/c1-3-18-9-12-21(13-10-18)27-24(28)14-11-20-15-22(26)25(23(16-20)29-2)30-17-19-7-5-4-6-8-19/h4-16H,3,17H2,1-2H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,30,2,26,25,27,24,28,4,8,13,5,7,12,19,15,22,3,23,14,6,18,16,10,17,20,9,11,29,21/E:(5,6)(7,8)(9,10)(12,13)/rA:30nCCCCCCCCNCOCCCCCCCCBrOCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s17;s21;s22;s23;d24;s25;d26;d23s27;s16;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H24BrNO3
All Atoms:54
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:11.3273
Area:658.806
Solvation:-5.14287
Coulombic:-39.1183
Bond Count [?]
All:32
Single:21
Double:11
Rotors:9
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:466.367
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:6.24
LogP (Chemaxon):6.62

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