ChemDB: Chemical Search
Download
Chemical ID: 4573849
Chemical ID:
4573849
Name [?]:
ethyl 2-[3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]benzofuran-6-yl]oxyacetate
SMILES [?]:
CCOC(=O)COc1ccc2c(c1)OC(=Cc3cc(c(c(c3)OC)OC)OC)C2=O
InChi [?]:
InChI=1/C22H22O8/c1-5-28-20(23)12-29-14-6-7-15-16(11-14)30-17(21(15)24)8-13-9-18(25-2)22(27-4)19(10-13)26-3/h6-11H,5,12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,28,26,2,9,10,16,22,18,13,6,17,8,11,12,15,21,19,4,29,20,5,30,23,27,25,3,7,14/E:(2,3)(9,10)(18,19)(25,26)/rA:30nCCOCOCOCCCCCCOCCCCCCCCOCOCOCCO/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;s19;s27;s11s15;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22O8 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.20505 |
Area: | 645.471 |
Solvation: | -8.93173 |
Coulombic: | -64.7827 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 414.405 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 3.02 |
LogP (Chemaxon): | 2.24 |
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 |
---|