ChemDB: Chemical Search
Download
Chemical ID: 7033846
Chemical ID:
7033846
Name [?]:
5-(4-allyloxy-3-ethoxy-phenyl)-1-(3-diethylaminopropyl)-4-(4-ethoxybenzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC)c3ccc(c(c3)OCC)OCC=C
InChi [?]:
InChI=1/C31H40N2O6/c1-6-20-39-25-17-14-23(21-26(25)38-10-5)28-27(29(34)22-12-15-24(16-13-22)37-9-4)30(35)31(36)33(28)19-11-18-32(7-2)8-3/h6,12-17,21,28,35H,1,7-11,18-20H2,2-5H3
InChi Info:
AuxInfo=1/0/N:39,1,5,26,35,38,2,4,25,34,7,19,23,28,20,22,29,6,8,37,32,18,27,21,30,31,11,10,16,12,13,3,9,17,15,14,24,33,36/E:(2,3)(7,8)(12,13)(15,16)/rA:39cCCNCCCCCNCCCCOOCOCCCCCCOCCCCCCCCOCCOCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s9s12;d13;s12;s11;d16;s16;s18;d19;s20;d21;d18s22;s21;s24;s25;s10;s27;d28;s29;d30;d27s31;s31;s33;s34;s30;s36;s37;d38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H40N2O6 |
All Atoms: | 79 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5798 |
Area: | 859.055 |
Solvation: | -8.89654 |
Coulombic: | -70.7301 |
Bond Count [?]
All: | 41 |
Single: | 31 |
Double: | 10 |
Rotors: | 16 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 536.659 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 5.19 |
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 |
---|