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Chemical ID: 6647136
Chemical ID:
6647136
Name [?]:
[4-[2-(2,4-dichlorophenoxy)propanoylaminoiminomethyl]phenyl] 2-methylbenzoate
SMILES [?]:
Cc1ccccc1C(=O)Oc2ccc(cc2)C=NNC(=O)C(C)Oc3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C24H20Cl2N2O4/c1-15-5-3-4-6-20(15)24(30)32-19-10-7-17(8-11-19)14-27-28-23(29)16(2)31-22-12-9-18(25)13-21(22)26/h3-14,16H,1-2H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,23,4,5,3,6,13,15,27,12,16,26,29,17,2,22,14,28,11,7,30,25,20,8,32,31,18,19,21,9,24,10/E:(7,8)(10,11)/rA:32cCCCCCCCCOOCCCCCCCNNCOCCOCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;w17;s18;s19;d20;s20;s22;s22;s24;s25;d26;s27;d28;d25s29;s30;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H20Cl2N2O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5842 |
Area: | 709.362 |
Solvation: | -6.14982 |
Coulombic: | -47.7648 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 471.332 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 7.38 |
LogP (Chemaxon): | 6.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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