Chemical ID: 4133511

COc1ccc(cc1F)C(=O)C2=C(C(=O)N(C2c3cccc(c3)O)CCCN4CCOCC4)O
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

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Descriptor Annotations

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