ChemDB: Chemical Search
Download
Chemical ID: 7345069
Chemical ID:
7345069
Name [?]:
1-benzofuran-2-yl-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-ethanone
SMILES [?]:
COc1cc2c(cc1OC)C(=CC(=O)c3cc4ccccc4o3)NCC2
InChi [?]:
InChI=1/C21H19NO4/c1-24-20-9-13-7-8-22-16(15(13)11-21(20)25-2)12-17(23)19-10-14-5-3-4-6-18(14)26-19/h3-6,9-12,22H,7-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,19,20,18,21,26,25,4,16,7,12,5,17,6,11,13,22,15,3,8,24,14,2,9,23/rA:26nCOCCCCCCOCCCCOCCCCCCCCONCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;d13;s13;d15;s16;s17;d18;s19;d20;d17s21;s15s22;s11;s24;s5s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19NO4 |
All Atoms: | 45 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.96602 |
Area: | 550.978 |
Solvation: | -5.80842 |
Coulombic: | -42.9231 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 349.38 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.28 |
LogP (Chemaxon): | 2.52 |
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 |
---|