ChemDB: Chemical Search
Download
Chemical ID: 4573072
Chemical ID:
4573072
Name [?]:
[2-[(2,5-dimethoxyphenyl)methylene]-3-oxo-benzofuran-6-yl] furan-2-carboxylate
SMILES [?]:
COc1ccc(c(c1)C=C2C(=O)c3ccc(cc3O2)OC(=O)c4ccco4)OC
InChi [?]:
InChI=1/C22H16O7/c1-25-14-6-8-17(26-2)13(10-14)11-20-21(23)16-7-5-15(12-19(16)29-20)28-22(24)18-4-3-9-27-18/h3-12H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,25,24,15,4,14,5,26,8,9,17,7,3,16,13,6,23,18,10,11,21,12,22,2,28,27,20,19/rA:29nCOCCCCCCCCCOCCCCCCOOCOCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s10s18;s16;s20;d21;s21;d23;s24;d25;s23s26;s6;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16O7 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.61508 |
Area: | 600.098 |
Solvation: | -6.38738 |
Coulombic: | -58.8004 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 392.358 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.66 |
LogP (Chemaxon): | 3.0 |
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 |
---|