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Chemical ID: 5271490
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.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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