ChemDB: Chemical Search
Download
Chemical ID: 6614945
Chemical ID:
6614945
Name [?]:
1-(3-diethylaminopropyl)-3-hydroxy-5-(4-pentoxyphenyl)-4-(4-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(CC)CC)O)C(=O)c3ccc(cc3)OCCC
InChi [?]:
InChI=1/C32H44N2O5/c1-5-9-10-23-39-27-16-12-24(13-17-27)29-28(30(35)25-14-18-26(19-15-25)38-22-6-2)31(36)32(37)34(29)21-11-20-33(7-3)8-4/h12-19,29,36H,5-11,20-23H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,39,24,26,2,38,23,25,3,4,20,9,11,31,35,8,12,32,34,21,19,37,5,10,30,33,7,14,13,28,15,16,22,18,29,27,17,36,6/E:(3,4)(7,8)(12,13)(14,15)(16,17)(18,19)/rA:39cCCCCCOCCCCCCCCCCONCCCNCCCCOCOCCCCCCOCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s22;s23;s22;s25;s15;s14;d28;s28;s30;d31;s32;d33;d30s34;s33;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H44N2O5 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.5709 |
Area: | 889.615 |
Solvation: | -6.66948 |
Coulombic: | -64.3716 |
Bond Count [?]
All: | 41 |
Single: | 32 |
Double: | 9 |
Rotors: | 17 |
Chiral: | 0 |
Rigid Segments: | 13 |
Chemical Properties
Molecular Weight: | 536.702 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.79 |
LogP (Chemaxon): | 1.91 |
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 |
---|