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Chemical ID: 4133511
Chemical ID:
4133511
Name [?]:
4-(3-fluoro-4-methoxy-benzoyl)-3-hydroxy-5-(3-hydroxyphenyl)-1-(3-morpholinopropyl)-5H-pyrrol-2-one
SMILES [?]:
COc1ccc(cc1F)C(=O)C2=C(C(=O)N(C2c3cccc(c3)O)CCCN4CCOCC4)O
InChi [?]:
InChI=1/C25H27FN2O6/c1-33-20-7-6-17(15-19(20)26)23(30)21-22(16-4-2-5-18(29)14-16)28(25(32)24(21)31)9-3-8-27-10-12-34-13-11-27/h2,4-7,14-15,22,29,31H,3,8-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,26,19,21,5,4,27,25,29,33,30,32,23,7,18,6,22,8,3,12,17,10,13,14,9,28,16,24,11,34,15,2,31/E:(10,11)(12,13)/rA:34cCOCCCCCCFCOCCCONCCCCCCCOCCCNCCOCCO/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;s31;s28s32;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27FN2O6 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.54609 |
Area: | 705.124 |
Solvation: | -9.082 |
Coulombic: | -81.3773 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 470.49 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.68 |
LogP (Chemaxon): | -0.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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