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Chemical ID: 5711891
Chemical ID:
5711891
Name [?]:
5-(4-allyloxyphenyl)-4-[(4-chlorophenyl)-hydroxy-methylene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILES [?]:
COCCN1C(C(=C(c2ccc(cc2)Cl)O)C(=O)C1=O)c3ccc(cc3)OCC=C
InChi [?]:
InChI=1/C23H22ClNO5/c1-3-13-30-18-10-6-15(7-11-18)20-19(21(26)16-4-8-17(24)9-5-16)22(27)23(28)25(20)12-14-29-2/h3-11,20,26H,1,12-14H2,2H3
InChi Info:
AuxInfo=1/0/N:30,1,29,10,14,22,26,11,13,23,25,4,28,3,21,9,12,24,7,6,8,17,19,15,5,16,18,20,2,27/E:(4,5)(6,7)(8,9)(10,11)/rA:30cCOCCNCCCCCCCCCClOCOCOCCCCCCOCCC/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;s24;s27;s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22ClNO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.72278 |
Area: | 606.381 |
Solvation: | -5.43675 |
Coulombic: | -61.4869 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 427.877 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.52 |
LogP (Chemaxon): | 2.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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