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Chemical ID: 7468048
Chemical ID:
7468048
Name [?]:
2-(2-bromo-4-tert-butyl-phenoxy)-N-[(2-hydroxy-1-naphthyl)methyleneamino]acetamide
SMILES [?]:
CC(C)(C)c1ccc(c(c1)Br)OCC(=O)NN=Cc2c3ccccc3ccc2O
InChi [?]:
InChI=1/C23H23BrN2O3/c1-23(2,3)16-9-11-21(19(24)12-16)29-14-22(28)26-25-13-18-17-7-5-4-6-15(17)8-10-20(18)27/h4-13,27H,14H2,1-3H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,3,4,23,22,24,21,26,6,27,7,10,18,13,25,5,20,19,9,28,8,14,2,11,17,16,29,15,12/E:(1,2,3)/rA:29nCCCCCCCCCCBrOCCONNCCCCCCCCCCCO/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;s8;s12;s13;d14;s14;s16;w17;s18;s19;s20;d21;s22;d23;d20s24;s25;d26;d19s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23BrN2O3 |
All Atoms: | 52 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.90816 |
Area: | 645.544 |
Solvation: | -7.23044 |
Coulombic: | -42.3888 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 455.344 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 7.15 |
LogP (Chemaxon): | 6.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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