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Chemical ID: 6650366
Chemical ID:
6650366
Name [?]:
[4-[[2-(4-butylphenoxy)acetyl]aminoiminomethyl]phenyl] 3-chlorobenzoate
SMILES [?]:
CCCCc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc(c3)Cl
InChi [?]:
InChI=1/C26H25ClN2O4/c1-2-3-5-19-8-12-23(13-9-19)32-18-25(30)29-28-17-20-10-14-24(15-11-20)33-26(31)21-6-4-7-22(27)16-21/h4,6-17H,2-3,5,18H2,1H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,2,3,29,4,28,30,6,10,19,23,7,9,20,22,32,17,12,5,18,27,31,8,21,13,25,33,16,15,14,26,11,24/E:(8,9)(10,11)(12,13)(14,15)/rA:33nCCCCCCCCCCOCCONNCCCCCCCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s21;s24;d25;s25;s27;d28;s29;d30;d27s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25ClN2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8426 |
Area: | 761.707 |
Solvation: | -6.20011 |
Coulombic: | -47.9465 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 464.94 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 7.84 |
LogP (Chemaxon): | 6.42 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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