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Chemical ID: 7038022
Chemical ID:
7038022
Name [?]:
3-chloro-N-[(3-chlorobenzoyl)amino-(4-isobutoxy-3-methoxy-phenyl)-methyl]-benzamide
SMILES [?]:
CC(C)COc1ccc(cc1OC)C(NC(=O)c2cccc(c2)Cl)NC(=O)c3cccc(c3)Cl
InChi [?]:
InChI=1/C26H26Cl2N2O4/c1-16(2)15-34-22-11-10-17(14-23(22)33-3)24(29-25(31)18-6-4-8-20(27)12-18)30-26(32)19-7-5-9-21(28)13-19/h4-14,16,24H,15H2,1-3H3,(H,29,31)(H,30,32)
InChi Info:
AuxInfo=1/1/N:1,3,13,20,30,19,29,21,31,8,7,23,33,10,4,2,9,18,28,22,32,6,11,14,16,26,24,34,15,25,17,27,12,5/E:(1,2)(4,5)(6,7)(8,9)(12,13)(18,19)(20,21)(25,26)(27,28)(29,30)(31,32)/gE:(1,2)/rA:34nCCCCOCCCCCCOCCNCOCCCCCCClNCOCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;s14;s25;d26;s26;s28;d29;s30;d31;d28s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26Cl2N2O4 |
All Atoms: | 60 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5874 |
Area: | 772.432 |
Solvation: | -6.7234 |
Coulombic: | -60.57 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 501.401 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 6.48 |
LogP (Chemaxon): | 5.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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