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Chemical ID: 7039228
Chemical ID:
7039228
Name [?]:
[3-(3-oxo-3-phenyl-prop-1-enyl)phenyl] 2-fluorobenzoate
SMILES [?]:
c1ccc(cc1)C(=O)C=Cc2cccc(c2)OC(=O)c3ccccc3F
InChi [?]:
InChI=1/C22H15FO3/c23-20-12-5-4-11-19(20)22(25)26-18-10-6-7-16(15-18)13-14-21(24)17-8-2-1-3-9-17/h1-15H
InChi Info:
AuxInfo=1/0/N:1,2,6,22,23,13,12,3,5,14,21,24,10,9,16,11,4,15,20,25,7,18,26,8,19,17/E:(2,3)(8,9)/rA:26nCCCCCCCOCCCCCCCCOCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;w9;s10;s11;d12;s13;d14;d11s15;s15;s17;d18;s18;s20;d21;s22;d23;d20s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H15FO3 |
All Atoms: | 41 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3024 |
Area: | 576.132 |
Solvation: | -4.10089 |
Coulombic: | -34.8272 |
Bond Count [?]
All: | 28 |
Single: | 16 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 346.351 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.51 |
LogP (Chemaxon): | 5.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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