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Chemical ID: 6749226
Chemical ID:
6749226
Name [?]:
5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)-methylene]-pyrrolidine-2,3-dione
SMILES [?]:
COc1ccc(cc1)C(=C2C(NC(=O)C2=O)c3ccc(cc3OC)OC)O
InChi [?]:
InChI=1/C20H19NO6/c1-25-12-6-4-11(5-7-12)18(22)16-17(21-20(24)19(16)23)14-9-8-13(26-2)10-15(14)27-3/h4-10,17,22H,1-3H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,26,24,5,7,4,8,19,18,21,6,3,20,17,22,10,11,9,15,13,12,27,16,14,2,25,23/E:(4,5)(6,7)/rA:27cCOCCCCCCCCCNCOCOCCCCCCOCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;s12;d13;s10s13;d15;s11;s17;d18;s19;d20;d17s21;s22;s23;s20;s25;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19NO6 |
All Atoms: | 46 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.84209 |
Area: | 540.416 |
Solvation: | -6.66831 |
Coulombic: | -69.1575 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 369.368 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.16 |
LogP (Chemaxon): | 0.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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