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Chemical ID: 7047936
Chemical ID:
7047936
Name [?]:
[2-[(4-ethoxyphenyl)methylene]-3-oxo-benzofuran-6-yl] 2-bromobenzoate
SMILES [?]:
CCOc1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OC(=O)c4ccccc4Br
InChi [?]:
InChI=1/C24H17BrO5/c1-2-28-16-9-7-15(8-10-16)13-22-23(26)19-12-11-17(14-21(19)30-22)29-24(27)18-5-3-4-6-20(18)25/h3-14H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,26,27,25,28,6,8,5,9,16,15,10,18,7,4,17,24,14,29,19,11,12,22,30,13,23,3,21,20/E:(7,8)(9,10)/rA:30nCCOCCCCCCCCCOCCCCCCOOCOCCCCCCBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s11s19;s17;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H17BrO5 |
All Atoms: | 47 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.172 |
Area: | 645.244 |
Solvation: | -3.95912 |
Coulombic: | -46.2315 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 465.293 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.27 |
LogP (Chemaxon): | 5.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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