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Chemical ID: 5664061
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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