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Chemical ID: 5563253
Chemical ID:
5563253
Name [?]:
methyl 2-[2-ethoxy-4-[(3-methyl-5-oxo-1-phenyl-pyrazol-4-ylidene)methyl]phenoxy]acetate
SMILES [?]:
CCOc1cc(ccc1OCC(=O)OC)C=C2C(=NN(C2=O)c3ccccc3)C
InChi [?]:
InChI=1/C22H22N2O5/c1-4-28-20-13-16(10-11-19(20)29-14-21(25)27-3)12-18-15(2)23-24(22(18)26)17-8-6-5-7-9-17/h5-13H,4,14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,15,2,26,25,27,24,28,7,8,16,5,11,18,6,23,17,9,4,12,21,19,20,13,22,14,3,10/E:(6,7)(8,9)/rA:29nCCOCCCCCCOCCOOCCCCNNCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s14;s6;w16;s17;d18;s19;s17s20;d21;s20;s23;d24;s25;d26;d23s27;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.97172 |
Area: | 631.466 |
Solvation: | -6.81494 |
Coulombic: | -49.9364 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 394.421 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.45 |
LogP (Chemaxon): | 3.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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