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Chemical ID: 7048345
Chemical ID:
7048345
Name [?]:
2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]benzofuran-3-one
SMILES [?]:
c1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OCc4c(cccc4Cl)Cl
InChi [?]:
InChI=1/C22H14Cl2O3/c23-18-7-4-8-19(24)17(18)13-26-15-9-10-16-20(12-15)27-21(22(16)25)11-14-5-2-1-3-6-14/h1-12H,13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,23,3,5,22,24,13,12,7,15,19,4,14,11,20,21,25,16,8,9,27,26,10,18,17/E:(2,3)(5,6)(7,8)(18,19)(23,24)/rA:27nCCCCCCCCCOCCCCCCOOCCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s8s16;s14;s18;s19;s20;d21;s22;d23;d20s24;s25;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H14Cl2O3 |
All Atoms: | 41 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7971 |
Area: | 604.171 |
Solvation: | -3.30721 |
Coulombic: | -28.5866 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 397.25 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.5 |
LogP (Chemaxon): | 5.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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