Chemical ID: 5271490

COc1cc(c(cc1OC)OC)C=C2C(=O)c3ccc(cc3O2)OC(=O)c4ccc(cc4)F
Chemical ID:
5271490
Name [?]:
[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylene]benzofuran-6-yl] 4-fluorobenzoate
SMILES [?]:
COc1cc(c(cc1OC)OC)C=C2C(=O)c3ccc(cc3O2)OC(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C25H19FO7/c1-29-19-13-22(31-3)21(30-2)10-15(19)11-23-24(27)18-9-8-17(12-20(18)33-23)32-25(28)14-4-6-16(26)7-5-14/h4-13H,1-3H3
InChi Info:
AuxInfo=1/0/N:12,1,10,28,32,29,31,19,18,4,13,21,7,27,5,30,20,17,6,22,3,8,14,15,25,33,16,26,11,2,9,24,23/E:(4,5)(6,7)/rA:33nCOCCCCCCOCOCCCCOCCCCCCOOCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s5;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s14s22;s20;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H19FO7
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:8.2576
Area:658.605
Solvation:-8.20752
Coulombic:-61.2226
Bond Count [?]
All:36
Single:24
Double:12
Rotors:7
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:450.413
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:4.77
LogP (Chemaxon):3.94

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue