Chemical ID: 5563253

CCOc1cc(ccc1OCC(=O)OC)C=C2C(=NN(C2=O)c3ccccc3)C
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

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Descriptor Annotations

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