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Chemical ID: 5295459
Chemical ID:
5295459
Name [?]:
[2-[(2,5-dimethoxyphenyl)methylene]-3-oxo-benzofuran-6-yl] 4-bromobenzoate
SMILES [?]:
COc1ccc(c(c1)C=C2C(=O)c3ccc(cc3O2)OC(=O)c4ccc(cc4)Br)OC
InChi [?]:
InChI=1/C24H17BrO6/c1-28-17-8-10-20(29-2)15(11-17)12-22-23(26)19-9-7-18(13-21(19)31-22)30-24(27)14-3-5-16(25)6-4-14/h3-13H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,24,28,25,27,15,4,14,5,8,9,17,23,7,26,3,16,13,6,18,10,11,21,29,12,22,2,30,20,19/E:(3,4)(5,6)/rA:31nCOCCCCCCCCCOCCCCCCOOCOCCCCCCBrOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s10s18;s16;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;s6;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H17BrO6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8829 |
Area: | 653.849 |
Solvation: | -5.46327 |
Coulombic: | -52.1046 |
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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