ChemDB: Chemical Search
Download
Chemical ID: 7040269
Chemical ID:
7040269
Name [?]:
[4-[3-(2,5-dimethoxyphenyl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] benzo[1,3]dioxole-5-carboxylate
SMILES [?]:
COc1ccc(c(c1)C(=O)C=Cc2ccc(c(c2)OC)OC(=O)c3ccc4c(c3)OCO4)OC
InChi [?]:
InChI=1/C26H22O8/c1-29-18-7-11-21(30-2)19(14-18)20(27)8-4-16-5-9-23(24(12-16)31-3)34-26(28)17-6-10-22-25(13-17)33-15-32-22/h4-14H,15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,34,20,12,14,25,4,11,15,26,5,18,29,8,31,13,24,3,7,9,6,27,16,17,28,22,10,23,2,33,19,32,30,21/rA:34nCOCCCCCCCOCCCCCCCCOCOCOCCCCCCOCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;s30;s27s31;s6;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H22O8 |
All Atoms: | 56 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.80825 |
Area: | 713.243 |
Solvation: | -9.02283 |
Coulombic: | -65.0196 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 462.448 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 4.58 |
LogP (Chemaxon): | 4.17 |
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 |
---|