ChemDB: Chemical Search
Download
Chemical ID: 4660813
Chemical ID:
4660813
Name [?]:
1-(3-dimethylaminopropyl)-3-hydroxy-5-(4-hydroxyphenyl)-4-(4-isobutoxy-2-methyl-benzoyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)O)CCCN(C)C)O)OCC(C)C
InChi [?]:
InChI=1/C27H34N2O5/c1-17(2)16-34-21-11-12-22(18(3)15-21)25(31)23-24(19-7-9-20(30)10-8-19)29(27(33)26(23)32)14-6-13-28(4)5/h7-12,15,17,24,30,32H,6,13-14,16H2,1-5H3
InChi Info:
AuxInfo=1/0/N:33,34,1,27,28,24,17,21,18,20,5,6,25,23,3,31,32,2,16,19,4,7,10,15,8,11,12,26,14,22,9,29,13,30/E:(1,2)(4,5)(7,8)(9,10)/rA:34cCCCCCCCCOCCCONCCCCCCCOCCCNCCOOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s14;s23;s24;s25;s26;s26;s11;s4;s30;s31;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N2O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5942 |
Area: | 715.338 |
Solvation: | -6.28929 |
Coulombic: | -71.5771 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 466.569 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.43 |
LogP (Chemaxon): | 0.53 |
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 |
---|