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Chemical ID: 7039897
Chemical ID:
7039897
Name [?]:
[3-[3-(4-bromophenyl)-3-oxo-prop-1-enyl]phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2cccc(c2)C=CC(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C23H17BrO3/c1-16-5-8-19(9-6-16)23(26)27-21-4-2-3-17(15-21)7-14-22(25)18-10-12-20(24)13-11-18/h2-15H,1H3
InChi Info:
AuxInfo=1/0/N:1,13,14,12,3,7,17,4,6,22,26,23,25,18,16,2,15,21,5,24,11,19,8,27,20,9,10/E:(5,6)(8,9)(10,11)(12,13)/rA:27nCCCCCCCCOOCCCCCCCCCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s15;w17;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H17BrO3 |
All Atoms: | 44 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7924 |
Area: | 624.779 |
Solvation: | -2.82713 |
Coulombic: | -32.145 |
Bond Count [?]
All: | 29 |
Single: | 17 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 421.283 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.58 |
LogP (Chemaxon): | 6.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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