ChemDB: Chemical Search
Download
Chemical ID: 4404826
Chemical ID:
4404826
Name [?]:
4-(4-ethoxybenzoyl)-3-hydroxy-1-(2-methoxyethyl)-5-(4-nitrophenyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCOC)O
InChi [?]:
InChI=1/C22H22N2O7/c1-3-31-17-10-6-15(7-11-17)20(25)18-19(14-4-8-16(9-5-14)24(28)29)23(12-13-30-2)22(27)21(18)26/h4-11,19,26H,3,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,2,19,23,6,8,20,22,5,9,27,28,18,7,21,4,12,17,10,13,14,16,24,11,31,15,25,26,29,3/E:(4,5)(6,7)(8,9)(10,11)(28,29)/CRV:24.5/rA:31cCCOCCCCCCCOCCCONCCCCCCCN+OO-CCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s16;s27;s28;s29;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O7 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.10787 |
Area: | 652.986 |
Solvation: | -11.2168 |
Coulombic: | -69.9226 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 426.419 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 3.12 |
LogP (Chemaxon): | 2.1 |
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 |
---|