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Chemical ID: 4112043
Chemical ID:
4112043
Name [?]:
[4-fluoro-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] benzoate
SMILES [?]:
COc1ccccc1C=CC(=O)c2cc(ccc2OC(=O)c3ccccc3)F
InChi [?]:
InChI=1/C23H17FO4/c1-27-21-10-6-5-7-16(21)11-13-20(25)19-15-18(24)12-14-22(19)28-23(26)17-8-3-2-4-9-17/h2-15H,1H3
InChi Info:
AuxInfo=1/0/N:1,25,24,26,6,5,7,23,27,4,9,16,10,17,14,8,22,15,13,11,3,18,20,28,12,21,2,19/E:(3,4)(8,9)/rA:28nCOCCCCCCCCCOCCCCCCOCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H17FO4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.05071 |
Area: | 561.587 |
Solvation: | -4.98897 |
Coulombic: | -40.8011 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 376.377 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.43 |
LogP (Chemaxon): | 5.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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