ChemDB: Chemical Search
Download
Chemical ID: 4827109
Chemical ID:
4827109
Name [?]:
4-(4-benzyloxy-2-methyl-benzoyl)-1-(3-dimethylaminopropyl)-5-(4-ethoxyphenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc(cc3C)OCc4ccccc4
InChi [?]:
InChI=1/C32H36N2O5/c1-5-38-25-14-12-24(13-15-25)29-28(31(36)32(37)34(29)19-9-18-33(3)4)30(35)27-17-16-26(20-22(27)2)39-21-23-10-7-6-8-11-23/h6-8,10-17,20,29,36H,5,9,18-19,21H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,31,20,21,2,37,36,38,17,35,39,6,8,5,9,27,26,18,16,29,33,30,34,7,4,28,25,11,10,23,12,13,19,15,24,22,14,3,32/E:(3,4)(7,8)(10,11)(12,13)(14,15)/rA:39cCCOCCCCCCCCCCONCCCNCCOCOCCCCCCCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s10s13;s15;s16;s17;s18;s19;s19;s12;s11;d23;s23;s25;d26;s27;d28;d25s29;s30;s28;s32;s33;s34;d35;s36;d37;d34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H36N2O5 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4588 |
Area: | 793.622 |
Solvation: | -7.38179 |
Coulombic: | -63.8581 |
Bond Count [?]
All: | 42 |
Single: | 30 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 528.639 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.81 |
LogP (Chemaxon): | 1.47 |
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 |
---|