ChemDB: Chemical Search
Download
Chemical ID: 7198582
Chemical ID:
7198582
Name [?]:
4-[(4-allyloxy-2-methyl-phenyl)-hydroxy-methylene]-1-(3-pyridylmethyl)-5-(4-tert-butylphenyl)-pyrrolidine-2,3-dione
SMILES [?]:
Cc1cc(ccc1C(=C2C(N(C(=O)C2=O)Cc3cccnc3)c4ccc(cc4)C(C)(C)C)O)OCC=C
InChi [?]:
InChI=1/C31H32N2O4/c1-6-16-37-24-13-14-25(20(2)17-24)28(34)26-27(22-9-11-23(12-10-22)31(3,4)5)33(30(36)29(26)35)19-21-8-7-15-32-18-21/h6-15,17-18,27,34H,1,16,19H2,2-5H3
InChi Info:
AuxInfo=1/0/N:37,1,30,31,32,36,19,18,24,28,25,27,5,6,20,35,3,22,16,2,17,23,26,4,7,9,10,8,14,12,29,21,11,33,15,13,34/E:(3,4,5)(9,10)(11,12)/rA:37cCCCCCCCCCCNCOCOCCCCCNCCCCCCCCCCCOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;d18;s19;d20;d17s21;s10;s23;d24;s25;d26;d23s27;s26;s29;s29;s29;s8;s4;s34;s35;d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H32N2O4 |
All Atoms: | 69 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5061 |
Area: | 726.295 |
Solvation: | -5.65126 |
Coulombic: | -59.1136 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 496.597 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.8 |
LogP (Chemaxon): | 4.55 |
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 |
---|