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Chemical ID: 5269506
Chemical ID:
5269506
Name [?]:
6-[(2-chloro-4-fluoro-phenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylene]benzofuran-3-one
SMILES [?]:
COc1cc(cc(c1OC)OC)C=C2C(=O)c3ccc(cc3O2)OCc4ccc(cc4Cl)F
InChi [?]:
InChI=1/C25H20ClFO6/c1-29-22-9-14(10-23(30-2)25(22)31-3)8-21-24(28)18-7-6-17(12-20(18)33-21)32-13-15-4-5-16(27)11-19(15)26/h4-12H,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,27,28,19,18,13,4,6,30,21,25,5,26,29,20,17,31,22,14,3,7,15,8,32,33,16,2,11,9,24,23/E:(1,2)(9,10)(22,23)(29,30)/rA:33nCOCCCCCCOCOCCCCOCCCCCCOOCCCCCCCClF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s14s22;s20;s24;s25;s26;d27;s28;d29;d26s30;s31;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20ClFO6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.59488 |
Area: | 677.271 |
Solvation: | -8.33689 |
Coulombic: | -51.0418 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 470.874 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.38 |
LogP (Chemaxon): | 4.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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