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Chemical ID: 5687297
Chemical ID:
5687297
Name [?]:
5-(3,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)-methylene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILES [?]:
COCCCN1C(C(=C(c2ccc(cc2)OC)O)C(=O)C1=O)c3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C22H21Cl2NO5/c1-29-11-3-10-25-19(14-6-9-16(23)17(24)12-14)18(21(27)22(25)28)20(26)13-4-7-15(30-2)8-5-13/h4-9,12,19,26H,3,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,4,11,15,24,12,14,25,5,3,28,10,23,13,26,27,8,7,9,19,21,30,29,6,18,20,22,2,16/E:(4,5)(7,8)/rA:30cCOCCCNCCCCCCCCCOCOCOCOCCCCCCClCl/rB:s1;s2;s3;s4;s5;s6;s7;w8;s9;s10;d11;s12;d13;d10s14;s13;s16;s9;s8;d19;s6s19;d21;s7;s23;d24;s25;d26;d23s27;s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21Cl2NO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.88303 |
Area: | 620.76 |
Solvation: | -6.63597 |
Coulombic: | -59.3859 |
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: | 3.88 |
LogP (Chemaxon): | 2.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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