Chemical ID: 5664061

COCCN1C(C(=C(c2ccc(cc2)Cl)O)C(=O)C1=O)c3cc(c(c(c3)OC)OC)OC
Chemical ID:
5664061
Name [?]:
4-[(4-chlorophenyl)-hydroxy-methylene]-1-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)-pyrrolidine-2,3-dione
SMILES [?]:
COCCN1C(C(=C(c2ccc(cc2)Cl)O)C(=O)C1=O)c3cc(c(c(c3)OC)OC)OC
InChi [?]:
InChI=1/C23H24ClNO7/c1-29-10-9-25-19(14-11-16(30-2)22(32-4)17(12-14)31-3)18(21(27)23(25)28)20(26)13-5-7-15(24)8-6-13/h5-8,11-12,19,26H,9-10H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,32,30,10,14,11,13,4,3,26,22,9,21,12,25,23,7,6,8,17,24,19,15,5,16,18,20,2,27,31,29/E:(2,3)(5,6)(7,8)(11,12)(16,17)(30,31)/rA:32cCOCCNCCCCCCCCCClOCOCOCCCCCCOCOCOC/rB:s1;s2;s3;s4;s5;s6;w7;s8;s9;d10;s11;d12;d9s13;s12;s8;s7;d17;s5s17;d19;s6;s21;d22;s23;d24;d21s25;s25;s27;s24;s29;s23;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H24ClNO7
All Atoms:32
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:6.1881
Area:595.174
Solvation:-8.69125
Coulombic:-73.0991
Bond Count [?]
All:34
Single:25
Double:9
Rotors:8
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:461.892
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:2.33
LogP (Chemaxon):1.37

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Experimental Annotations

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Descriptor Annotations

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