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Chemical ID: 4084647
Chemical ID:
4084647
Name [?]:
(4-formyl-2-methoxy-phenyl) 3-fluorobenzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2cccc(c2)F)C=O
InChi [?]:
InChI=1/C15H11FO4/c1-19-14-7-10(9-17)5-6-13(14)20-15(18)11-3-2-4-12(16)8-11/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,14,13,15,6,7,4,17,19,5,12,16,8,3,10,18,20,11,2,9/rA:20nCOCCCCCCOCOCCCCCCFCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s5;d19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11FO4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.21343 |
Area: | 457.137 |
Solvation: | -5.21499 |
Coulombic: | -37.9576 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 274.244 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.03 |
LogP (Chemaxon): | 2.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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