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Chemical ID: 5660262
Chemical ID:
5660262
Name [?]:
5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxy-methylene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILES [?]:
CCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCOC)c3ccc(cc3)Br)O
InChi [?]:
InChI=1/C22H22BrNO5/c1-3-29-17-10-6-15(7-11-17)20(25)18-19(14-4-8-16(23)9-5-14)24(12-13-28-2)22(27)21(18)26/h4-11,19,25H,3,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,2,23,27,6,8,24,26,5,9,18,19,22,7,25,4,11,12,10,16,14,28,13,29,17,15,20,3/E:(4,5)(6,7)(8,9)(10,11)/rA:29cCCOCCCCCCCCCNCOCOCCOCCCCCCCBrO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;s13;d14;s11s14;d16;s13;s18;s19;s20;s12;s22;d23;s24;d25;d22s26;s25;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22BrNO5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.31168 |
Area: | 592.307 |
Solvation: | -6.49598 |
Coulombic: | -58.8419 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 460.318 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.5 |
LogP (Chemaxon): | 2.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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