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Chemical ID: 4294155
Chemical ID:
4294155
Name [?]:
(2-ethoxy-4-formyl-phenyl) 4-fluorobenzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2ccc(cc2)F)C=O
InChi [?]:
InChI=1/C16H13FO4/c1-2-20-15-9-11(10-18)3-8-14(15)21-16(19)12-4-6-13(17)7-5-12/h3-10H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,14,18,15,17,8,5,20,6,13,16,9,4,11,19,21,12,3,10/E:(4,5)(6,7)/rA:21nCCOCCCCCCOCOCCCCCCFCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s6;d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13FO4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.92808 |
Area: | 482.242 |
Solvation: | -5.12797 |
Coulombic: | -38.3563 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 288.27 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.45 |
LogP (Chemaxon): | 3.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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