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Chemical ID: 5675477
Chemical ID:
5675477
Name [?]:
4-[hydroxy-(4-methoxyphenyl)-methylene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)-pyrrolidine-2,3-dione
SMILES [?]:
COCCN1C(C(=C(c2ccc(cc2)OC)O)C(=O)C1=O)c3cccc(c3)OC
InChi [?]:
InChI=1/C22H23NO6/c1-27-12-11-23-19(15-5-4-6-17(13-15)29-3)18(21(25)22(23)26)20(24)14-7-9-16(28-2)10-8-14/h4-10,13,19,24H,11-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,16,29,24,23,25,10,14,11,13,4,3,27,9,22,12,26,7,6,8,18,20,5,17,19,21,2,15,28/E:(7,8)(9,10)/rA:29cCOCCNCCCCCCCCCOCOCOCOCCCCCCOC/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;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23NO6 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.72693 |
Area: | 551.172 |
Solvation: | -7.05236 |
Coulombic: | -65.2678 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 397.421 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.2 |
LogP (Chemaxon): | 1.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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