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Chemical ID: 6882215
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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