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Chemical ID: 5284213
Chemical ID:
5284213
Name [?]:
methyl 4-[[2-[(3-bromophenyl)methylene]-3-oxo-benzofuran-6-yl]oxymethyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)COc2ccc3c(c2)OC(=Cc4cccc(c4)Br)C3=O
InChi [?]:
InChI=1/C24H17BrO5/c1-28-24(27)17-7-5-15(6-8-17)14-29-19-9-10-20-21(13-19)30-22(23(20)26)12-16-3-2-4-18(25)11-16/h2-13H,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,23,25,7,9,6,10,14,15,27,21,18,11,8,22,5,26,13,16,17,20,29,3,28,30,4,2,12,19/E:(5,6)(7,8)/rA:30nCOCOCCCCCCCOCCCCCCOCCCCCCCCBrCO/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;w20;s21;s22;d23;s24;d25;d22s26;s26;s16s20;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H17BrO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1233 |
Area: | 657.006 |
Solvation: | -4.30185 |
Coulombic: | -47.0758 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 465.293 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.99 |
LogP (Chemaxon): | 5.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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