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Chemical ID: 6621362
Chemical ID:
6621362
Name [?]:
[4-[[2-(4-ethylphenoxy)acetyl]aminoiminomethyl]phenyl] 2-chlorobenzoate
SMILES [?]:
CCc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3Cl
InChi [?]:
InChI=1/C24H21ClN2O4/c1-2-17-7-11-19(12-8-17)30-16-23(28)27-26-15-18-9-13-20(14-10-18)31-24(29)21-5-3-4-6-22(21)25/h3-15H,2,16H2,1H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,2,27,28,26,29,4,8,17,21,5,7,18,20,15,10,3,16,6,19,25,30,11,23,31,14,13,12,24,9,22/E:(7,8)(9,10)(11,12)(13,14)/rA:31nCCCCCCCCOCCONNCCCCCCCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;d23;s23;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21ClN2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0351 |
Area: | 694.459 |
Solvation: | -6.32642 |
Coulombic: | -47.0858 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 436.887 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.7 |
LogP (Chemaxon): | 5.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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