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Chemical ID: 7038005
Chemical ID:
7038005
Name [?]:
N-[(4-butoxy-3-methoxy-phenyl)-(4-chlorobenzoyl)amino-methyl]-4-chloro-benzamide
SMILES [?]:
CCCCOc1ccc(cc1OC)C(NC(=O)c2ccc(cc2)Cl)NC(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C26H26Cl2N2O4/c1-3-4-15-34-22-14-9-19(16-23(22)33-2)24(29-25(31)17-5-10-20(27)11-6-17)30-26(32)18-7-12-21(28)13-8-18/h5-14,16,24H,3-4,15H2,1-2H3,(H,29,31)(H,30,32)
InChi Info:
AuxInfo=1/1/N:1,13,2,3,19,23,29,33,8,20,22,30,32,7,4,10,18,28,9,21,31,6,11,14,16,26,24,34,15,25,17,27,12,5/E:(5,6,7,8)(10,11,12,13)(17,18)(20,21)(25,26)(27,28)(29,30)(31,32)/gE:(1,2)/rA:34nCCCCOCCCCCCOCCNCOCCCCCCClNCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;s14;s25;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26Cl2N2O4 |
All Atoms: | 60 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5487 |
Area: | 773.334 |
Solvation: | -6.78466 |
Coulombic: | -60.6995 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 501.401 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 6.75 |
LogP (Chemaxon): | 5.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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