Chemical ID: 7468011

CC(C)(C)c1ccc(c(c1)Br)OCC(=O)NN=Cc2ccc(c(c2)OC)OC
Chemical ID:
7468011
Name [?]:
2-(2-bromo-4-tert-butyl-phenoxy)-N-[(3,4-dimethoxyphenyl)methyleneamino]acetamide
SMILES [?]:
CC(C)(C)c1ccc(c(c1)Br)OCC(=O)NN=Cc2ccc(c(c2)OC)OC
InChi [?]:
InChI=1/C21H25BrN2O4/c1-21(2,3)15-7-9-17(16(22)11-15)28-13-20(25)24-23-12-14-6-8-18(26-4)19(10-14)27-5/h6-12H,13H2,1-5H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,3,4,28,26,20,6,21,7,24,10,18,13,19,5,9,8,22,23,14,2,11,17,16,15,27,25,12/E:(1,2,3)/rA:28nCCCCCCCCCCBrOCCONNCCCCCCCOCOC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H25BrN2O4
All Atoms:53
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:7.36115
Area:658.634
Solvation:-9.1047
Coulombic:-39.7449
Bond Count [?]
All:29
Single:21
Double:8
Rotors:9
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:449.338
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.85
LogP (Chemaxon):4.93

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Descriptor Annotations

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