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Chemical ID: 6649919
Chemical ID:
6649919
Name [?]:
[4-[2-(2,4-dichlorophenoxy)butanoylaminoiminomethyl]phenyl] 4-methylbenzoate
SMILES [?]:
CCC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2ccc(cc2)C)Oc3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C25H22Cl2N2O4/c1-3-22(33-23-13-10-19(26)14-21(23)27)24(30)29-28-15-17-6-11-20(12-7-17)32-25(31)18-8-4-16(2)5-9-18/h4-15,22H,3H2,1-2H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,24,2,20,22,10,14,19,23,28,11,13,27,30,8,21,9,18,29,12,31,3,26,4,16,33,32,7,6,5,17,15,25/E:(4,5)(6,7)(8,9)(11,12)/rA:33cCCCCONNCCCCCCCOCOCCCCCCCOCCCCCCClCl/rB:s1;s2;s3;d4;s4;s6;w7;s8;s9;d10;s11;d12;d9s13;s12;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;s3;s25;s26;d27;s28;d29;d26s30;s31;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22Cl2N2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.8666 |
Area: | 738.76 |
Solvation: | -5.60236 |
Coulombic: | -48.536 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 485.359 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 7.74 |
LogP (Chemaxon): | 6.76 |
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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