ChemDB: Chemical Search
Download
Chemical ID: 6614884
Chemical ID:
6614884
Name [?]:
1-(3-dimethylaminopropyl)-4-(3-fluoro-4-methoxy-benzoyl)-3-hydroxy-5-phenyl-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(c(c2)F)OC)c3ccccc3
InChi [?]:
InChI=1/C23H25FN2O4/c1-25(2)12-7-13-26-20(15-8-5-4-6-9-15)19(22(28)23(26)29)21(27)16-10-11-18(30-3)17(24)14-16/h4-6,8-11,14,20,28H,7,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,24,28,27,29,5,26,30,17,18,4,6,21,25,16,20,19,9,8,14,10,11,22,2,7,15,13,12,23/E:(1,2)(5,6)(8,9)/rA:30cCNCCCCNCCCCOOCOCCCCCCFOCCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s20;s19;s23;s8;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25FN2O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.71204 |
Area: | 629.2 |
Solvation: | -7.01795 |
Coulombic: | -58.5974 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 412.454 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.49 |
LogP (Chemaxon): | -0.75 |
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 |
---|