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Chemical ID: 4195768
Chemical ID:
4195768
Name [?]:
3-(3-allyloxyphenyl)-1-(4-methoxyphenyl)-prop-2-en-1-one
SMILES [?]:
COc1ccc(cc1)C(=O)C=Cc2cccc(c2)OCC=C
InChi [?]:
InChI=1/C19H18O3/c1-3-13-22-18-6-4-5-15(14-18)7-12-19(20)16-8-10-17(21-2)11-9-16/h3-12,14H,1,13H2,2H3
InChi Info:
AuxInfo=1/0/N:22,1,21,15,14,16,12,5,7,4,8,11,20,18,13,6,3,17,9,10,2,19/E:(8,9)(10,11)/rA:22nCOCCCCCCCOCCCCCCCCOCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;s20;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.28925 |
Area: | 516.624 |
Solvation: | -4.62636 |
Coulombic: | -26.2086 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 294.344 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.29 |
LogP (Chemaxon): | 4.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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