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Chemical ID: 5270169
Chemical ID:
5270169
Name [?]:
[2-[(3,4-dimethoxyphenyl)methylene]-3-oxo-benzofuran-6-yl] 4-bromobenzoate
SMILES [?]:
COc1ccc(cc1OC)C=C2C(=O)c3ccc(cc3O2)OC(=O)c4ccc(cc4)Br
InChi [?]:
InChI=1/C24H17BrO6/c1-28-19-10-3-14(11-21(19)29-2)12-22-23(26)18-9-8-17(13-20(18)31-22)30-24(27)15-4-6-16(25)7-5-15/h3-13H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,5,26,30,27,29,17,16,4,7,11,19,6,25,28,18,15,3,20,8,12,13,23,31,14,24,2,9,22,21/E:(4,5)(6,7)/rA:31nCOCCCCCCOCCCCOCCCCCCOOCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;s18;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H17BrO6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2587 |
Area: | 656.416 |
Solvation: | -6.15166 |
Coulombic: | -52.1313 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 481.292 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.49 |
LogP (Chemaxon): | 4.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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