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Chemical ID: 7467962
Chemical ID:
7467962
Name [?]:
N-[(4-benzyloxyphenyl)methyleneamino]-2-(2-bromo-4-tert-butyl-phenoxy)-acetamide
SMILES [?]:
CC(C)(C)c1ccc(c(c1)Br)OCC(=O)NN=Cc2ccc(cc2)OCc3ccccc3
InChi [?]:
InChI=1/C26H27BrN2O3/c1-26(2,3)21-11-14-24(23(27)15-21)32-18-25(30)29-28-16-19-9-12-22(13-10-19)31-17-20-7-5-4-6-8-20/h4-16H,17-18H2,1-3H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,3,4,30,29,31,28,32,20,24,6,21,23,7,10,18,26,13,19,27,5,22,9,8,14,2,11,17,16,15,25,12/E:(1,2,3)(5,6)(7,8)(9,10)(12,13)/rA:32nCCCCCCCCCCBrOCCONNCCCCCCCOCCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;s8;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H27BrN2O3 |
All Atoms: | 59 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9848 |
Area: | 736.154 |
Solvation: | -7.41904 |
Coulombic: | -35.6361 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 495.408 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 7.92 |
LogP (Chemaxon): | 6.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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