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Chemical ID: 4337212
Chemical ID:
4337212
Name [?]:
3-(4-allyloxy-3-methoxy-phenyl)-1-(4-fluorophenyl)-prop-2-en-1-one
SMILES [?]:
COc1cc(ccc1OCC=C)C=CC(=O)c2ccc(cc2)F
InChi [?]:
InChI=1/C19H17FO3/c1-3-12-23-18-11-5-14(13-19(18)22-2)4-10-17(21)15-6-8-16(20)9-7-15/h3-11,13H,1,12H2,2H3
InChi Info:
AuxInfo=1/0/N:12,1,11,13,6,18,22,19,21,14,7,10,4,5,17,20,15,8,3,23,16,2,9/E:(6,7)(8,9)/rA:23nCOCCCCCCOCCCCCCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s5;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17FO3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.63358 |
Area: | 519.686 |
Solvation: | -6.35856 |
Coulombic: | -29.0028 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 312.335 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.19 |
LogP (Chemaxon): | 4.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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