ChemDB: Chemical Search
Download
Chemical ID: 4886791
Chemical ID:
4886791
Name [?]:
3-hydroxy-1-(2-methoxyethyl)-4-[4-(o-tolylmethoxy)benzoyl]-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccccc1COc2ccc(cc2)C(=O)C3=C(C(=O)N(C3c4ccncc4)CCOC)O
InChi [?]:
InChI=1/C27H26N2O5/c1-18-5-3-4-6-21(18)17-34-22-9-7-20(8-10-22)25(30)23-24(19-11-13-28-14-12-19)29(15-16-33-2)27(32)26(23)31/h3-14,24,31H,15-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,33,4,5,3,6,12,14,11,15,25,29,26,28,30,31,8,2,24,13,7,10,18,23,16,19,20,27,22,17,34,21,32,9/E:(7,8)(9,10)(11,12)(13,14)/rA:34cCCCCCCCCOCCCCCCCOCCCONCCCCNCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;d18;s19;d20;s20;s18s22;s23;s24;d25;s26;d27;d24s28;s22;s30;s31;s32;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26N2O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0058 |
Area: | 705.658 |
Solvation: | -6.63561 |
Coulombic: | -63.7025 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 458.506 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.82 |
LogP (Chemaxon): | 2.13 |
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 |
---|