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Chemical ID: 6831054
Chemical ID:
6831054
Name [?]:
5-(2,4-dichlorophenyl)-4-(hydroxy-phenyl-methylene)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILES [?]:
COCCCN1C(C(=C(c2ccccc2)O)C(=O)C1=O)c3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C21H19Cl2NO4/c1-28-11-5-10-24-18(15-9-8-14(22)12-16(15)23)17(20(26)21(24)27)19(25)13-6-3-2-4-7-13/h2-4,6-9,12,18,25H,5,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,14,4,11,15,23,22,5,3,25,10,24,21,26,8,7,9,17,19,28,27,6,16,18,20,2/E:(3,4)(6,7)/rA:28cCOCCCNCCCCCCCCCOCOCOCCCCCCClCl/rB:s1;s2;s3;s4;s5;s6;s7;w8;s9;s10;d11;s12;d13;d10s14;s9;s8;d17;s6s17;d19;s7;s21;d22;s23;d24;d21s25;s26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19Cl2NO4 |
All Atoms: | 47 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1297 |
Area: | 611.062 |
Solvation: | -5.14684 |
Coulombic: | -52.664 |
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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