ChemDB: Chemical Search
Download
Chemical ID: 5700782
Chemical ID:
5700782
Name [?]:
4-[hydroxy-(p-tolyl)methylene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)-pyrrolidine-2,3-dione
SMILES [?]:
Cc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCOC)c3cccc(c3)Oc4ccccc4)O
InChi [?]:
InChI=1/C27H25NO5/c1-18-11-13-19(14-12-18)25(29)23-24(28(15-16-32-2)27(31)26(23)30)20-7-6-10-22(17-20)33-21-8-4-3-5-9-21/h3-14,17,24,29H,15-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,30,29,31,22,21,28,32,23,3,7,4,6,16,17,25,2,5,20,27,24,9,10,8,14,12,11,33,15,13,18,26/E:(4,5)(8,9)(11,12)(13,14)/rA:33cCCCCCCCCCCNCOCOCCOCCCCCCCOCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;s18;s10;s20;d21;s22;d23;d20s24;s24;s26;s27;d28;s29;d30;d27s31;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H25NO5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.33412 |
Area: | 623.957 |
Solvation: | -6.26482 |
Coulombic: | -60.6482 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 443.491 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.28 |
LogP (Chemaxon): | 3.5 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|