Chemical ID: 4896629

COc1cc(c(cc1OC)OC)C=C2C(=O)c3ccc(cc3O2)OC(=O)c4ccccc4F
Chemical ID:
4896629
Name [?]:
[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylene]benzofuran-6-yl] 2-fluorobenzoate
SMILES [?]:
COc1cc(c(cc1OC)OC)C=C2C(=O)c3ccc(cc3O2)OC(=O)c4ccccc4F
InChi [?]:
InChI=1/C25H19FO7/c1-29-19-13-22(31-3)21(30-2)10-14(19)11-23-24(27)17-9-8-15(12-20(17)33-23)32-25(28)16-6-4-5-7-18(16)26/h4-13H,1-3H3
InChi Info:
AuxInfo=1/0/N:12,1,10,29,30,28,31,19,18,4,13,21,7,5,20,27,17,32,6,22,3,8,14,15,25,33,16,26,11,2,9,24,23/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;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H19FO7
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:7.87872
Area:655.046
Solvation:-8.49743
Coulombic:-60.788
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

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Experimental Annotations

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Descriptor Annotations

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