ChemDB: Chemical Search
Download
Chemical ID: 7441536
Chemical ID:
7441536
Name [?]:
1-benzyl-5-(3,4-dichlorophenyl)-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl-hydroxy-methylene)-pyrrolidine-2,3-dione
SMILES [?]:
c1ccc(cc1)CN2C(C(=C(c3ccc4c(c3)OCCO4)O)C(=O)C2=O)c5ccc(c(c5)Cl)Cl
InChi [?]:
InChI=1/C26H19Cl2NO5/c27-18-8-6-16(12-19(18)28)23-22(24(30)17-7-9-20-21(13-17)34-11-10-33-20)25(31)26(32)29(23)14-15-4-2-1-3-5-15/h1-9,12-13,23,30H,10-11,14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,28,13,29,14,20,19,32,17,7,4,27,12,30,31,15,16,10,9,11,23,25,34,33,8,22,24,26,21,18/E:(2,3)(4,5)/rA:34cCCCCCCCNCCCCCCCCCOCCOOCOCOCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s16;s18;s19;s15s20;s11;s10;d23;s8s23;d25;s9;s27;d28;s29;d30;d27s31;s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H19Cl2NO5 |
All Atoms: | 53 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.74391 |
Area: | 610.39 |
Solvation: | -5.51584 |
Coulombic: | -62.2545 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 496.338 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.13 |
LogP (Chemaxon): | 3.9 |
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 |
---|