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Chemical ID: 5654156
Chemical ID:
5654156
Name [?]:
5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxy-methylene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILES [?]:
COCCCN1C(C(=C(c2ccc(cc2)Cl)O)C(=O)C1=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C21H19Cl2NO4/c1-28-12-2-11-24-18(13-3-7-15(22)8-4-13)17(20(26)21(24)27)19(25)14-5-9-16(23)10-6-14/h3-10,18,25H,2,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,23,27,11,15,24,26,12,14,5,3,22,10,25,13,8,7,9,18,20,28,16,6,17,19,21,2/E:(3,4)(5,6)(7,8)(9,10)/rA:28cCOCCCNCCCCCCCCCClOCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s7;w8;s9;s10;d11;s12;d13;d10s14;s13;s9;s8;d18;s6s18;d20;s7;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19Cl2NO4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.94022 |
Area: | 607.213 |
Solvation: | -5.2401 |
Coulombic: | -53.3392 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 420.285 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.97 |
LogP (Chemaxon): | 2.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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