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Chemical ID: 5781452
Chemical ID:
5781452
Name [?]:
[4-(3-benzo[1,3]dioxol-5-ylprop-2-enoyl)phenyl] 4-fluorobenzoate
SMILES [?]:
c1cc(ccc1C(=O)C=Cc2ccc3c(c2)OCO3)OC(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C23H15FO5/c24-18-7-3-17(4-8-18)23(26)29-19-9-5-16(6-10-19)20(25)11-1-15-2-12-21-22(13-15)28-14-27-21/h1-13H,14H2
InChi Info:
AuxInfo=1/0/N:10,12,24,28,1,5,25,27,2,4,9,13,16,18,11,6,23,26,3,7,14,15,21,29,8,22,19,17,20/E:(3,4)(5,6)(7,8)(9,10)/rA:29nCCCCCCCOCCCCCCCCOCOOCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;w9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;s3;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H15FO5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.39726 |
Area: | 595.659 |
Solvation: | -5.49421 |
Coulombic: | -49.5426 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 390.361 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.27 |
LogP (Chemaxon): | 5.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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