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Chemical ID: 4127365
Chemical ID:
4127365
Name [?]:
4-(3-fluoro-4-methoxy-benzoyl)-3-hydroxy-5-(3-hydroxyphenyl)-1-(2-morpholinoethyl)-5H-pyrrol-2-one
SMILES [?]:
COc1ccc(cc1F)C(=O)C2=C(C(=O)N(C2c3cccc(c3)O)CCN4CCOCC4)O
InChi [?]:
InChI=1/C24H25FN2O6/c1-32-19-6-5-16(14-18(19)25)22(29)20-21(15-3-2-4-17(28)13-15)27(24(31)23(20)30)8-7-26-9-11-33-12-10-26/h2-6,13-14,21,28,30H,7-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,21,5,4,26,25,28,32,29,31,23,7,18,6,22,8,3,12,17,10,13,14,9,27,16,24,11,33,15,2,30/E:(9,10)(11,12)/rA:33cCOCCCCCCFCOCCCONCCCCCCCOCCNCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s16;s25;s26;s27;s28;s29;s30;s27s31;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25FN2O6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.99038 |
Area: | 677.455 |
Solvation: | -8.94599 |
Coulombic: | -81.5526 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 456.464 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.32 |
LogP (Chemaxon): | -0.17 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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