ChemDB: Chemical Search
Download
Chemical ID: 5272517
Chemical ID:
5272517
Name [?]:
4-(4-butoxybenzoyl)-5-(3,4-dimethoxyphenyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OC)CCCN(C)C)O
InChi [?]:
InChI=1/C28H36N2O6/c1-6-7-17-36-21-12-9-19(10-13-21)26(31)24-25(20-11-14-22(34-4)23(18-20)35-5)30(28(33)27(24)32)16-8-15-29(2)3/h9-14,18,25,32H,6-8,15-17H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,34,35,29,27,2,3,31,8,10,21,7,11,22,32,30,4,25,9,20,6,23,24,14,19,12,15,16,33,18,13,36,17,28,26,5/E:(2,3)(9,10)(12,13)/rA:36cCCCCOCCCCCCCOCCCONCCCCCCCOCOCCCCNCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;s18;s30;s31;s32;s33;s33;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H36N2O6 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6201 |
Area: | 785.761 |
Solvation: | -9.02393 |
Coulombic: | -68.9191 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 496.595 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.24 |
LogP (Chemaxon): | -0.18 |
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 |
---|