ChemDB: Chemical Search
Download
Chemical ID: 7034161
Chemical ID:
7034161
Name [?]:
3-hydroxy-1-(2-morpholinoethyl)-5-(3-pentoxyphenyl)-4-(4-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1cccc(c1)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)c4ccc(cc4)OCCC
InChi [?]:
InChI=1/C31H40N2O6/c1-3-5-6-19-39-26-9-7-8-24(22-26)28-27(29(34)23-10-12-25(13-11-23)38-18-4-2)30(35)31(36)33(28)15-14-32-16-20-37-21-17-32/h7-13,22,28,35H,3-6,14-21H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,39,2,38,3,4,9,10,8,31,35,32,34,20,19,22,26,37,5,23,25,12,30,11,33,7,14,13,28,15,16,21,18,29,27,17,24,36,6/E:(10,11)(12,13)(16,17)(20,21)/rA:39cCCCCCOCCCCCCCCCCONCCNCCOCCOCOCCCCCCOCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s22;s23;s24;s21s25;s15;s14;d28;s28;s30;d31;s32;d33;d30s34;s33;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H40N2O6 |
All Atoms: | 79 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.6647 |
Area: | 855.743 |
Solvation: | -7.72886 |
Coulombic: | -72.1559 |
Bond Count [?]
All: | 42 |
Single: | 33 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 536.659 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 5.18 |
LogP (Chemaxon): | 2.36 |
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 |
---|