ChemDB: Chemical Search
Download
Chemical ID: 7039967
Chemical ID:
7039967
Name [?]:
[3-(3-oxo-3-phenyl-prop-1-enyl)phenyl] 5-ethoxy-2-methyl-benzofuran-3-carboxylate
SMILES [?]:
CCOc1ccc2c(c1)c(c(o2)C)C(=O)Oc3cccc(c3)C=CC(=O)c4ccccc4
InChi [?]:
InChI=1/C27H22O5/c1-3-30-21-13-15-25-23(17-21)26(18(2)31-25)27(29)32-22-11-7-8-19(16-22)12-14-24(28)20-9-5-4-6-10-20/h4-17H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,2,30,29,31,19,20,28,32,18,23,5,24,6,22,9,11,21,27,4,17,8,25,7,10,14,26,15,3,12,16/E:(5,6)(9,10)/rA:32nCCOCCCCCCCCOCCOOCCCCCCCCCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s7s11;s11;s10;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;w23;s24;d25;s25;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H22O5 |
All Atoms: | 54 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5859 |
Area: | 696.613 |
Solvation: | -4.8294 |
Coulombic: | -44.6146 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 426.461 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.88 |
LogP (Chemaxon): | 5.93 |
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 |
---|