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Chemical ID: 7437537
Chemical ID:
7437537
Name [?]:
5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxy-methylene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
SMILES [?]:
CCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCOCCO)c3cccc(c3)Br)O
InChi [?]:
InChI=1/C23H24BrNO6/c1-2-31-18-8-6-15(7-9-18)21(27)19-20(16-4-3-5-17(24)14-16)25(23(29)22(19)28)10-12-30-13-11-26/h3-9,14,20,26-27H,2,10-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,26,25,27,6,8,5,9,18,22,19,21,29,7,24,28,4,11,12,10,16,14,30,13,23,31,17,15,20,3/E:(6,7)(8,9)/rA:31cCCOCCCCCCCCCNCOCOCCOCCOCCCCCCBrO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;s13;d14;s11s14;d16;s13;s18;s19;s20;s21;s22;s12;s24;d25;s26;d27;d24s28;s28;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24BrNO6 |
All Atoms: | 55 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.03817 |
Area: | 618.437 |
Solvation: | -8.42275 |
Coulombic: | -74.3855 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 490.344 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.79 |
LogP (Chemaxon): | 2.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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