ChemDB: Chemical Search
Download
Chemical ID: 4815206
Chemical ID:
4815206
Name [?]:
4-(4-butoxy-3-methyl-benzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(3-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3cccnc3)CCCN(C)C)O
InChi [?]:
InChI=1/C26H33N3O4/c1-5-6-15-33-21-11-10-19(16-18(21)2)24(30)22-23(20-9-7-12-27-17-20)29(26(32)25(22)31)14-8-13-28(3)4/h7,9-12,16-17,23,31H,5-6,8,13-15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,12,31,32,2,3,23,28,22,8,7,24,29,27,4,10,26,11,9,21,6,15,20,13,16,17,25,30,19,14,33,18,5/E:(3,4)/rA:33cCCCCOCCCCCCCCOCCCONCCCCCNCCCCNCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s19;s27;s28;s29;s30;s30;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H33N3O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2356 |
Area: | 737.443 |
Solvation: | -6.20048 |
Coulombic: | -59.1857 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 451.558 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.65 |
LogP (Chemaxon): | -0.51 |
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 |
---|