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Chemical ID: 4406265
Chemical ID:
4406265
Name [?]:
4-[(3-ethoxy-4-prop-2-ynoxy-phenyl)methylene]-1-phenyl-pyrazolidine-3,5-dione
SMILES [?]:
CCOc1cc(ccc1OCC#C)C=C2C(=O)NN(C2=O)c3ccccc3
InChi [?]:
InChI=1/C21H18N2O4/c1-3-12-27-18-11-10-15(14-19(18)26-4-2)13-17-20(24)22-23(21(17)25)16-8-6-5-7-9-16/h1,5-11,13-14H,4,12H2,2H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:13,1,12,2,25,24,26,23,27,7,8,11,14,5,6,22,15,9,4,16,20,18,19,17,21,3,10/E:(6,7)(8,9)/rA:27nCCOCCCCCCOCCCCCCONNCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;t12;s6;w14;s15;d16;s16;s18;s15s19;d20;s19;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N2O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.81461 |
Area: | 592.601 |
Solvation: | -6.00042 |
Coulombic: | -50.4905 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 362.379 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.9 |
LogP (Chemaxon): | 2.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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