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Chemical ID: 7040392
Chemical ID:
7040392
Name [?]:
[2-[3-(4-bromophenyl)-3-oxo-prop-1-enyl]phenyl] 4-bromobenzoate
SMILES [?]:
c1ccc(c(c1)C=CC(=O)c2ccc(cc2)Br)OC(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C22H14Br2O3/c23-18-10-5-15(6-11-18)20(25)14-9-16-3-1-2-4-21(16)27-22(26)17-7-12-19(24)13-8-17/h1-14H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,12,16,22,26,7,13,15,23,25,8,11,5,21,14,24,9,4,19,17,27,10,20,18/E:(5,6)(7,8)(10,11)(12,13)/rA:27nCCCCCCCCCOCCCCCCBrOCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s4;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H14Br2O3 |
All Atoms: | 41 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0651 |
Area: | 623.637 |
Solvation: | -2.52584 |
Coulombic: | -32.7294 |
Bond Count [?]
All: | 29 |
Single: | 17 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 486.153 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.95 |
LogP (Chemaxon): | 6.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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