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Chemical ID: 6624793
Chemical ID:
6624793
Name [?]:
[4-[2-(2,4-dichlorophenoxy)butanoylaminoiminomethyl]phenyl] 4-methoxybenzoate
SMILES [?]:
CCC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2ccc(cc2)OC)Oc3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C25H22Cl2N2O5/c1-3-22(34-23-13-8-18(26)14-21(23)27)24(30)29-28-15-16-4-9-20(10-5-16)33-25(31)17-6-11-19(32-2)12-7-17/h4-15,22H,3H2,1-2H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,25,2,10,14,19,23,29,11,13,20,22,28,31,8,9,18,30,21,12,32,3,27,4,16,34,33,7,6,5,17,24,15,26/E:(4,5)(6,7)(9,10)(11,12)/rA:34cCCCCONNCCCCCCCOCOCCCCCCOCOCCCCCCClCl/rB:s1;s2;s3;d4;s4;s6;w7;s8;s9;d10;s11;d12;d9s13;s12;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;s24;s3;s26;s27;d28;s29;d30;d27s31;s32;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22Cl2N2O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8448 |
Area: | 753.134 |
Solvation: | -6.98351 |
Coulombic: | -54.7081 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 501.358 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 7.22 |
LogP (Chemaxon): | 6.04 |
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
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