ChemDB: Chemical Search
Download
Chemical ID: 5285025
Chemical ID:
5285025
Name [?]:
3-hydroxy-4-(4-isopropoxybenzoyl)-1-(2-methoxyethyl)-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccncc3)CCOC)O
InChi [?]:
InChI=1/C22H24N2O5/c1-14(2)29-17-6-4-16(5-7-17)20(25)18-19(15-8-10-23-11-9-15)24(12-13-28-3)22(27)21(18)26/h4-11,14,19,26H,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,28,7,9,6,10,20,24,21,23,25,26,2,19,8,5,13,18,11,14,15,22,17,12,29,16,27,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:29cCCCOCCCCCCCOCCCONCCCCNCCCCOCO/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s17;s25;s26;s27;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N2O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.24171 |
Area: | 620.822 |
Solvation: | -6.27885 |
Coulombic: | -62.238 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 396.436 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.55 |
LogP (Chemaxon): | 0.67 |
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 |
---|