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Chemical ID: 7040067
Chemical ID:
7040067
Name [?]:
[4-[3-(4-bromophenyl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] benzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2ccccc2)C=CC(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C23H17BrO4/c1-27-22-15-16(7-13-20(25)17-9-11-19(24)12-10-17)8-14-21(22)28-23(26)18-5-3-2-4-6-18/h2-15H,1H3
InChi Info:
AuxInfo=1/0/N:1,15,14,16,13,17,18,6,23,27,24,26,19,7,4,5,22,12,25,20,8,3,10,28,21,11,2,9/E:(3,4)(5,6)(9,10)(11,12)/rA:28nCOCCCCCCOCOCCCCCCCCCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s5;w18;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H17BrO4 |
All Atoms: | 45 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.804 |
Area: | 634.798 |
Solvation: | -4.06596 |
Coulombic: | -39.5769 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 437.283 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.79 |
LogP (Chemaxon): | 5.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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