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Chemical ID: 5685361
Chemical ID:
5685361
Name [?]:
5-(3,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxy-methylene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILES [?]:
CCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCOC)c3ccc(c(c3)Cl)Cl)O
InChi [?]:
InChI=1/C22H21Cl2NO5/c1-3-30-15-7-4-13(5-8-15)20(26)18-19(14-6-9-16(23)17(24)12-14)25(10-11-29-2)22(28)21(18)27/h4-9,12,19,26H,3,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,2,6,8,23,5,9,24,18,19,27,7,22,4,25,26,11,12,10,16,14,29,28,13,30,17,15,20,3/E:(4,5)(7,8)/rA:30cCCOCCCCCCCCCNCOCOCCOCCCCCCCClClO/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;s26;s25;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21Cl2NO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.29488 |
Area: | 606.008 |
Solvation: | -6.85531 |
Coulombic: | -58.8493 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 450.311 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.95 |
LogP (Chemaxon): | 2.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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