ChemDB: Chemical Search
Download
Chemical ID: 6747841
Chemical ID:
6747841
Name [?]:
5-(3,4-dimethoxyphenyl)-4-[hydroxy-(p-tolyl)methylene]-1-methyl-pyrrolidine-2,3-dione
SMILES [?]:
Cc1ccc(cc1)C(=C2C(N(C(=O)C2=O)C)c3ccc(c(c3)OC)OC)O
InChi [?]:
InChI=1/C21H21NO5/c1-12-5-7-13(8-6-12)19(23)17-18(22(2)21(25)20(17)24)14-9-10-15(26-3)16(11-14)27-4/h5-11,18,23H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,16,26,24,3,7,4,6,18,19,22,2,5,17,20,21,9,10,8,14,12,11,27,15,13,25,23/E:(5,6)(7,8)/rA:27cCCCCCCCCCCNCOCOCCCCCCCOCOCO/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;s11;d12;s9s12;d14;s11;s10;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21NO5 |
All Atoms: | 48 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.63191 |
Area: | 560.972 |
Solvation: | -7.3924 |
Coulombic: | -56.7309 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 367.395 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.55 |
LogP (Chemaxon): | 1.73 |
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 |
---|