Chemical ID: 5687730

Cc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCOC)c3cccc(c3)N(=O)=O)O
Chemical ID:
5687730
Name [?]:
4-[hydroxy-(p-tolyl)methylene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)-pyrrolidine-2,3-dione
SMILES [?]:
Cc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCOC)c3cccc(c3)N(=O)=O)O
InChi [?]:
InChI=1/C21H20N2O6/c1-13-6-8-14(9-7-13)19(24)17-18(15-4-3-5-16(12-15)23(27)28)22(10-11-29-2)21(26)20(17)25/h3-9,12,18,24H,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,22,21,23,3,7,4,6,16,17,25,2,5,20,24,9,10,8,14,12,11,26,29,15,13,27,28,18/E:(6,7)(8,9)(27,28)/CRV:23.5/rA:29cCCCCCCCCCCNCOCOCCOCCCCCCCNOOO/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;d26;d26;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20N2O6
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:2.64346
Area:553.858
Solvation:-11.203
Coulombic:-62.2076
Bond Count [?]
All:31
Single:20
Double:11
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:396.393
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:2.69
LogP (Chemaxon):2.03

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue