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Chemical ID: 5781350
Chemical ID:
5781350
Name [?]:
[4-[3-(3-chlorophenyl)prop-2-enoyl]phenyl] 2-fluorobenzoate
SMILES [?]:
c1ccc(c(c1)C(=O)Oc2ccc(cc2)C(=O)C=Cc3cccc(c3)Cl)F
InChi [?]:
InChI=1/C22H14ClFO3/c23-17-5-3-4-15(14-17)8-13-21(25)16-9-11-18(12-10-16)27-22(26)19-6-1-2-7-20(19)24/h1-14H
InChi Info:
AuxInfo=1/0/N:1,2,22,21,23,6,3,19,12,14,11,15,18,25,20,13,24,10,5,4,16,7,26,27,17,8,9/E:(9,10)(11,12)/rA:27nCCCCCCCOOCCCCCCCOCCCCCCCCClF/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H14ClFO3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5141 |
Area: | 588.955 |
Solvation: | -4.20977 |
Coulombic: | -34.2655 |
Bond Count [?]
All: | 29 |
Single: | 17 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 380.796 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.13 |
LogP (Chemaxon): | 5.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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