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Chemical ID: 5791729
Chemical ID:
5791729
Name [?]:
2-(4-benzyloxyphenoxy)-N-[(4-chlorophenyl)methyleneamino]propanamide
SMILES [?]:
CC(C(=O)NN=Cc1ccc(cc1)Cl)Oc2ccc(cc2)OCc3ccccc3
InChi [?]:
InChI=1/C23H21ClN2O3/c1-17(23(27)26-25-15-18-7-9-20(24)10-8-18)29-22-13-11-21(12-14-22)28-16-19-5-3-2-4-6-19/h2-15,17H,16H2,1H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,27,26,28,25,29,9,13,10,12,18,20,17,21,7,23,2,8,24,11,19,16,3,14,6,5,4,22,15/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:29cCCCONNCCCCCCCClOCCCCCCOCCCCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s2;s15;s16;d17;s18;d19;d16s20;s19;s22;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21ClN2O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1698 |
Area: | 668.375 |
Solvation: | -6.5396 |
Coulombic: | -36.3273 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 408.877 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.45 |
LogP (Chemaxon): | 5.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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