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Chemical ID: 5781471
Chemical ID:
5781471
Name [?]:
[4-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C(=O)C=Cc3ccc(cc3)F
InChi [?]:
InChI=1/C23H17FO3/c1-16-2-7-19(8-3-16)23(26)27-21-13-9-18(10-14-21)22(25)15-6-17-4-11-20(24)12-5-17/h2-15H,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,22,26,20,4,6,13,15,23,25,12,16,19,2,21,14,5,24,11,17,8,27,18,9,10/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)/rA:27nCCCCCCCCOOCCCCCCCOCCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;w19;s20;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H17FO3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9119 |
Area: | 584.141 |
Solvation: | -3.69165 |
Coulombic: | -34.9428 |
Bond Count [?]
All: | 29 |
Single: | 17 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 360.378 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.95 |
LogP (Chemaxon): | 5.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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