Chemical ID: 4126766

COc1ccc(cc1F)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)O)CCCN4CCOCC4)O
Chemical ID:
4126766
Name [?]:
4-(3-fluoro-4-methoxy-benzoyl)-3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-1-(3-morpholinopropyl)-5H-pyrrol-2-one
SMILES [?]:
COc1ccc(cc1F)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)O)CCCN4CCOCC4)O
InChi [?]:
InChI=1/C26H29FN2O7/c1-34-20-7-5-17(14-18(20)27)24(31)22-23(16-4-6-19(30)21(15-16)35-2)29(26(33)25(22)32)9-3-8-28-10-12-36-13-11-28/h4-7,14-15,23,30,32H,3,8-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,28,19,5,20,4,29,27,31,35,32,34,7,23,18,6,8,21,3,22,12,17,10,13,14,9,30,16,26,11,36,15,2,24,33/E:(10,11)(12,13)/rA:36cCOCCCCCCFCOCCCONCCCCCCCOCOCCCNCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21;s16;s27;s28;s29;s30;s31;s32;s33;s30s34;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H29FN2O7
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:7.28527
Area:735.547
Solvation:-11.1034
Coulombic:-87.5806
Bond Count [?]
All:39
Single:30
Double:9
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:500.516
H-Bond Donors:2
H-Bond Acceptors:9
XLogP:2.59
LogP (Chemaxon):-0.84

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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