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Chemical ID: 6490365
Chemical ID:
6490365
Name [?]:
2-(4-bromo-2-isopropyl-5-methyl-phenoxy)-N-[(4-butoxyphenyl)methyleneamino]acetamide
SMILES [?]:
CCCCOc1ccc(cc1)C=NNC(=O)COc2cc(c(cc2C(C)C)Br)C
InChi [?]:
InChI=1/C23H29BrN2O3/c1-5-6-11-28-19-9-7-18(8-10-19)14-25-26-23(27)15-29-22-12-17(4)21(24)13-20(22)16(2)3/h7-10,12-14,16H,5-6,11,15H2,1-4H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,26,27,29,2,3,8,10,7,11,4,20,23,12,17,25,21,9,6,24,22,19,15,28,13,14,16,5,18/E:(2,3)(7,8)(9,10)/rA:29nCCCCOCCCCCCCNNCOCOCCCCCCCCCBrC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s24;s25;s25;s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H29BrN2O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9797 |
Area: | 698.153 |
Solvation: | -6.47409 |
Coulombic: | -34.4394 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 461.392 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 7.16 |
LogP (Chemaxon): | 6.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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