ChemDB: Chemical Search
Download
Chemical ID: 4808383
Chemical ID:
4808383
Name [?]:
5-[[3-(2,7-dimethyl-2,3-dihydrobenzofuran-5-yl)-1-phenyl-pyrazol-4-yl]methylene]-1-ethyl-4-methyl-2,6-dioxo-pyridine-3-carbonitrile
SMILES [?]:
CCN1C(=O)C(=Cc2cn(nc2c3cc(c4c(c3)CC(O4)C)C)c5ccccc5)C(=C(C1=O)C#N)C
InChi [?]:
InChI=1/C29H26N4O3/c1-5-32-28(34)24(19(4)25(15-30)29(32)35)14-22-16-33(23-9-7-6-8-10-23)31-26(22)20-11-17(2)27-21(13-20)12-18(3)36-27/h6-11,13-14,16,18H,5,12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,23,22,36,2,27,26,28,25,29,14,19,18,7,34,9,15,20,30,13,17,8,24,6,31,12,16,4,32,35,11,3,10,5,33,21/E:(7,8)(9,10)/rA:36cCCNCOCCCCNNCCCCCCCCCOCCCCCCCCCCCOCNC/rB:s1;s2;s3;d4;s4;w6;s7;d8;s9;s10;s8d11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16s20;s20;s15;s10;s24;d25;s26;d27;d24s28;s6;d30;s3s31;d32;s31;t34;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H26N4O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.6346 |
Area: | 719.539 |
Solvation: | -5.35386 |
Coulombic: | -42.03 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 478.542 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.38 |
LogP (Chemaxon): | 4.61 |
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 |
---|