Chemical ID: 7015727

CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OCC)O)CCN4CCOCC4)O
Chemical ID:
7015727
Name [?]:
4-(3-ethoxybenzoyl)-5-(3-ethoxy-4-hydroxy-phenyl)-3-hydroxy-1-(2-morpholinoethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OCC)O)CCN4CCOCC4)O
InChi [?]:
InChI=1/C27H32N2O7/c1-3-35-20-7-5-6-19(16-20)25(31)23-24(18-8-9-21(30)22(17-18)36-4-2)29(27(33)26(23)32)11-10-28-12-14-34-15-13-28/h5-9,16-17,24,30,32H,3-4,10-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,2,25,6,7,5,19,20,29,28,31,35,32,34,9,23,18,8,4,21,22,12,17,10,13,14,30,16,27,11,36,15,33,3,24/E:(12,13)(14,15)/rA:36cCCOCCCCCCCOCCCONCCCCCCCOCCOCCNCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s25;s21;s16;s28;s29;s30;s31;s32;s33;s30s34;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H32N2O7
All Atoms:68
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:9.12493
Area:754.335
Solvation:-9.73343
Coulombic:-85.1077
Bond Count [?]
All:39
Single:30
Double:9
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:496.552
H-Bond Donors:2
H-Bond Acceptors:9
XLogP:2.92
LogP (Chemaxon):0.36

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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