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Chemical ID: 4791659
Chemical ID:
4791659
Name [?]:
[2-[(2,4-dimethoxyphenyl)methylene]-3-oxo-benzofuran-6-yl] 2-bromobenzoate
SMILES [?]:
COc1ccc(c(c1)OC)C=C2C(=O)c3ccc(cc3O2)OC(=O)c4ccccc4Br
InChi [?]:
InChI=1/C24H17BrO6/c1-28-15-8-7-14(20(12-15)29-2)11-22-23(26)18-10-9-16(13-21(18)31-22)30-24(27)17-5-3-4-6-19(17)25/h3-13H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,27,28,26,29,5,4,17,16,11,8,19,6,3,18,25,15,30,7,20,12,13,23,31,14,24,2,9,22,21/rA:31nCOCCCCCCOCCCCOCCCCCCOOCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;s18;s22;d23;s23;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H17BrO6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1433 |
Area: | 644.384 |
Solvation: | -4.96629 |
Coulombic: | -52.5553 |
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: | 5.76 |
LogP (Chemaxon): | 4.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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