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Chemical ID: 7182963
Chemical ID:
7182963
Name [?]:
4-benzoyl-5-(4-hydroxy-3-methoxy-phenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILES [?]:
COCCN1C(C(C(=O)C1=O)C(=O)c2ccccc2)c3ccc(c(c3)OC)O
InChi [?]:
InChI=1/C21H21NO6/c1-27-11-10-22-18(14-8-9-15(23)16(12-14)28-2)17(20(25)21(22)26)19(24)13-6-4-3-5-7-13/h3-9,12,17-18,23H,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,17,16,18,15,19,21,22,4,3,25,14,20,23,24,7,6,12,8,10,5,28,13,9,11,2,26/E:(4,5)(6,7)/rA:28cCOCCNCCCOCOCOCCCCCCCCCCCCOCO/rB:s1;s2;s3;s4;s5;s6;s7;d8;s5s8;d10;s7;d12;s12;s14;d15;s16;d17;d14s18;s6;s20;d21;s22;d23;d20s24;s24;s26;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21NO6 |
All Atoms: | 49 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.35176 |
Area: | 595.086 |
Solvation: | -8.5254 |
Coulombic: | -63.9718 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 383.395 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 1.33 |
LogP (Chemaxon): | 2.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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