ChemDB: Chemical Search
Download
Chemical ID: 5703877
Chemical ID:
5703877
Name [?]:
4-(hydroxy-phenyl-methylene)-1-(3-hydroxypropyl)-5-(4-nitrophenyl)-pyrrolidine-2,3-dione
SMILES [?]:
c1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCCO)c3ccc(cc3)N(=O)=O)O
InChi [?]:
InChI=1/C20H18N2O6/c23-12-4-11-21-17(13-7-9-15(10-8-13)22(27)28)16(19(25)20(21)26)18(24)14-5-2-1-3-6-14/h1-3,5-10,17,23-24H,4,11-12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,16,3,5,20,24,21,23,15,17,19,4,22,8,9,7,13,11,10,25,18,28,14,12,26,27/E:(2,3)(5,6)(7,8)(9,10)(27,28)/CRV:22.5/rA:28cCCCCCCCCCNCOCOCCCOCCCCCCNOOO/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;s10;d11;s8s11;d13;s10;s15;s16;s17;s9;s19;d20;s21;d22;d19s23;s22;d25;d25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O6 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.5279 |
Area: | 560.992 |
Solvation: | -10.4969 |
Coulombic: | -72.4822 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 382.367 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.1 |
LogP (Chemaxon): | 1.33 |
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 |
---|