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Chemical ID: 7040387
Chemical ID:
7040387
Name [?]:
[2-[3-oxo-3-(4-phenylphenyl)-prop-1-enyl]phenyl] 2-bromobenzoate
SMILES [?]:
c1ccc(cc1)c2ccc(cc2)C(=O)C=Cc3ccccc3OC(=O)c4ccccc4Br
InChi [?]:
InChI=1/C28H19BrO3/c29-25-12-6-5-11-24(25)28(31)32-27-13-7-4-10-23(27)18-19-26(30)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-19H
InChi Info:
AuxInfo=1/0/N:1,2,6,19,28,29,20,3,5,18,27,30,21,8,12,9,11,16,15,4,7,10,17,26,31,13,22,24,32,14,25,23/E:(2,3)(8,9)(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;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H19BrO3 |
All Atoms: | 51 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.1791 |
Area: | 687.024 |
Solvation: | -2.99653 |
Coulombic: | -34.2582 |
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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