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Chemical ID: 5283570
Chemical ID:
5283570
Name [?]:
[2-[(3-bromophenyl)methylene]-3-oxo-benzofuran-6-yl] 3,4-dimethoxybenzoate
SMILES [?]:
COc1ccc(cc1OC)C(=O)Oc2ccc3c(c2)OC(=Cc4cccc(c4)Br)C3=O
InChi [?]:
InChI=1/C24H17BrO6/c1-28-19-9-6-15(12-21(19)29-2)24(27)30-17-7-8-18-20(13-17)31-22(23(18)26)11-14-4-3-5-16(25)10-14/h3-13H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,25,24,26,5,15,16,4,28,22,7,19,23,6,27,14,17,3,18,8,21,30,11,29,31,12,2,9,13,20/rA:31nCOCCCCCCOCCOOCCCCCCOCCCCCCCCBrCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;w21;s22;s23;d24;s25;d26;d23s27;s27;s17s21;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H17BrO6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5856 |
Area: | 665.04 |
Solvation: | -6.04039 |
Coulombic: | -51.9999 |
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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