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Chemical ID: 5672308
Chemical ID:
5672308
Name [?]:
5-(3-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)-methylene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILES [?]:
COCCN1C(C(=C(c2ccc(cc2)OC)O)C(=O)C1=O)c3cccc(c3)Cl
InChi [?]:
InChI=1/C21H20ClNO5/c1-27-11-10-23-18(14-4-3-5-15(22)12-14)17(20(25)21(23)26)19(24)13-6-8-16(28-2)9-7-13/h3-9,12,18,24H,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,24,23,25,10,14,11,13,4,3,27,9,22,26,12,7,6,8,18,20,28,5,17,19,21,2,15/E:(6,7)(8,9)/rA:28cCOCCNCCCCCCCCCOCOCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;w7;s8;s9;d10;s11;d12;d9s13;s12;s15;s8;s7;d18;s5s18;d20;s6;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20ClNO5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.91823 |
Area: | 542.19 |
Solvation: | -5.63653 |
Coulombic: | -59.2069 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 401.84 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.9 |
LogP (Chemaxon): | 1.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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