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Chemical ID: 5798849
Chemical ID:
5798849
Name [?]:
2-(4-bromo-2-isopropyl-5-methyl-phenoxy)-N-[(2-ethoxyphenyl)methyleneamino]acetamide
SMILES [?]:
CCOc1ccccc1C=NNC(=O)COc2cc(c(cc2C(C)C)Br)C
InChi [?]:
InChI=1/C21H25BrN2O3/c1-5-26-19-9-7-6-8-16(19)12-23-24-21(25)13-27-20-10-15(4)18(22)11-17(20)14(2)3/h6-12,14H,5,13H2,1-4H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,24,25,27,2,7,6,8,5,18,21,10,15,23,19,9,22,20,4,17,13,26,11,12,14,3,16/E:(2,3)/rA:27nCCOCCCCCCCNNCOCOCCCCCCCCCBrC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;w10;s11;s12;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s22;s23;s23;s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25BrN2O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.89351 |
Area: | 638.543 |
Solvation: | -6.07007 |
Coulombic: | -34.5176 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 433.339 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.23 |
LogP (Chemaxon): | 5.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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