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Chemical ID: 4403782
Chemical ID:
4403782
Name [?]:
4-benzoyl-3-hydroxy-5-(3-hydroxyphenyl)-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
COCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3cccc(c3)O
InChi [?]:
InChI=1/C20H19NO5/c1-26-11-10-21-17(14-8-5-9-15(22)12-14)16(19(24)20(21)25)18(23)13-6-3-2-4-7-13/h2-9,12,17,22,24H,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,16,18,22,15,19,21,23,4,3,25,14,20,24,7,6,12,8,9,5,26,13,11,10,2/E:(3,4)(6,7)/rA:26cCOCCNCCCCOOCOCCCCCCCCCCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s6;s20;d21;s22;d23;d20s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19NO5 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.80951 |
Area: | 527.511 |
Solvation: | -5.37828 |
Coulombic: | -67.1246 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 353.369 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.6 |
LogP (Chemaxon): | 1.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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