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Chemical ID: 7467881
Chemical ID:
7467881
Name [?]:
2-(2-bromo-4-tert-butyl-phenoxy)-N-[(3,4,5-trimethoxyphenyl)methyleneamino]acetamide
SMILES [?]:
CC(C)(C)c1ccc(c(c1)Br)OCC(=O)NN=Cc2cc(c(c(c2)OC)OC)OC
InChi [?]:
InChI=1/C22H27BrN2O5/c1-22(2,3)15-7-8-17(16(23)11-15)30-13-20(26)25-24-12-14-9-18(27-4)21(29-6)19(10-14)28-5/h7-12H,13H2,1-6H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,3,4,26,30,28,6,7,24,20,10,18,13,19,5,9,8,23,21,14,22,2,11,17,16,15,25,29,27,12/E:(1,2,3)(4,5)(9,10)(18,19)(27,28)/rA:30nCCCCCCCCCCBrOCCONNCCCCCCCOCOCOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;s8;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;s21;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27BrN2O5 |
All Atoms: | 57 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.21117 |
Area: | 689.824 |
Solvation: | -10.0344 |
Coulombic: | -47.1045 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 479.364 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.63 |
LogP (Chemaxon): | 4.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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