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Chemical ID: 7468021
Chemical ID:
7468021
Name [?]:
2-(2-bromo-4-tert-butyl-phenoxy)-N-[(2-methoxy-1-naphthyl)methyleneamino]acetamide
SMILES [?]:
CC(C)(C)c1ccc(c(c1)Br)OCC(=O)NN=Cc2c3ccccc3ccc2OC
InChi [?]:
InChI=1/C24H25BrN2O3/c1-24(2,3)17-10-12-22(20(25)13-17)30-15-23(28)27-26-14-19-18-8-6-5-7-16(18)9-11-21(19)29-4/h5-14H,15H2,1-4H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,3,4,30,23,22,24,21,26,6,27,7,10,18,13,25,5,20,19,9,28,8,14,2,11,17,16,15,29,12/E:(1,2,3)/rA:30nCCCCCCCCCCBrOCCONNCCCCCCCCCCCOC/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;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25BrN2O3 |
All Atoms: | 55 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.51913 |
Area: | 664.547 |
Solvation: | -8.09454 |
Coulombic: | -32.9385 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 469.371 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 7.47 |
LogP (Chemaxon): | 6.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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