ChemDB: Chemical Search
Download
Chemical ID: 4353105
Chemical ID:
4353105
Name [?]:
1-butyl-5-(4-dimethylaminophenyl)-3-hydroxy-4-(4-methylbenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)C)c3ccc(cc3)N(C)C
InChi [?]:
InChI=1/C24H28N2O3/c1-5-6-15-26-21(17-11-13-19(14-12-17)25(3)4)20(23(28)24(26)29)22(27)18-9-7-16(2)8-10-18/h7-14,21,28H,5-6,15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,20,28,29,2,3,16,18,15,19,22,26,23,25,4,17,21,14,24,7,6,12,8,9,27,5,13,11,10/E:(3,4)(7,8)(9,10)(11,12)(13,14)/rA:29cCCCCNCCCCOOCOCCCCCCCCCCCCCNCC/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s17;s6;s21;d22;s23;d24;d21s25;s24;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N2O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6563 |
Area: | 628.696 |
Solvation: | -4.0611 |
Coulombic: | -50.8236 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 392.491 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.19 |
LogP (Chemaxon): | 3.82 |
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 |
---|