ChemDB: Chemical Search
Download
Chemical ID: 5658678
Chemical ID:
5658678
Name [?]:
5-(4-fluorophenyl)-4-[hydroxy-(p-tolyl)methylene]-1-phenethyl-pyrrolidine-2,3-dione
SMILES [?]:
Cc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCc3ccccc3)c4ccc(cc4)F)O
InChi [?]:
InChI=1/C26H22FNO3/c1-17-7-9-20(10-8-17)24(29)22-23(19-11-13-21(27)14-12-19)28(26(31)25(22)30)16-15-18-5-3-2-4-6-18/h2-14,23,29H,15-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,20,22,19,23,3,7,4,6,25,29,26,28,17,16,2,18,24,5,27,9,10,8,14,12,30,11,31,15,13/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:31cCCCCCCCCCCNCOCOCCCCCCCCCCCCCCFO/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;s18;d19;s20;d21;d18s22;s10;s24;d25;s26;d27;d24s28;s27;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H22FNO3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4009 |
Area: | 600.659 |
Solvation: | -4.61559 |
Coulombic: | -50.6041 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 415.456 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.02 |
LogP (Chemaxon): | 4.41 |
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 |
---|