ChemDB: Chemical Search
Download
Chemical ID: 5281117
Chemical ID:
5281117
Name [?]:
[2-(2-furylmethylene)-3-oxo-benzofuran-6-yl] 2,2-dimethylpropanoate
SMILES [?]:
CC(C)(C)C(=O)Oc1ccc2c(c1)OC(=Cc3ccco3)C2=O
InChi [?]:
InChI=1/C18H16O5/c1-18(2,3)17(20)22-12-6-7-13-14(10-12)23-15(16(13)19)9-11-5-4-8-21-11/h4-10H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,19,18,9,10,20,16,13,17,8,11,12,15,22,5,2,23,6,21,7,14/E:(1,2,3)/rA:23nCCCCCOOCCCCCCOCCCCCCOCO/rB:s1;s2;s2;s2;d5;s5;s7;s8;d9;s10;d11;d8s12;s12;s14;w15;s16;d17;s18;d19;s17s20;s11s15;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16O5 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.83851 |
Area: | 520.638 |
Solvation: | -4.17743 |
Coulombic: | -41.3755 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 312.317 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.86 |
LogP (Chemaxon): | 3.63 |
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 |
---|