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Chemical ID: 7040385
Chemical ID:
7040385
Name [?]:
[3-[3-oxo-3-(4-phenylphenyl)-prop-1-enyl]phenyl] 4-bromobenzoate
SMILES [?]:
c1ccc(cc1)c2ccc(cc2)C(=O)C=Cc3cccc(c3)OC(=O)c4ccc(cc4)Br
InChi [?]:
InChI=1/C28H19BrO3/c29-25-16-14-24(15-17-25)28(31)32-26-8-4-5-20(19-26)9-18-27(30)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-19H
InChi Info:
AuxInfo=1/0/N:1,2,6,19,18,3,5,20,16,8,12,9,11,27,31,28,30,15,22,17,4,7,10,26,29,21,13,24,32,14,25,23/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)/rA:32nCCCCCCCCCCCCCOCCCCCCCCOCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H19BrO3 |
All Atoms: | 51 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.5456 |
Area: | 709.245 |
Solvation: | -3.18554 |
Coulombic: | -33.729 |
Bond Count [?]
All: | 35 |
Single: | 20 |
Double: | 15 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 483.353 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 8.09 |
LogP (Chemaxon): | 7.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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