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Chemical ID: 4145919
Chemical ID:
4145919
Name [?]:
[3-(3,5-dimethylphenoxy)-4-oxo-chromen-7-yl] propanoate
SMILES [?]:
CCC(=O)Oc1ccc2c(c1)occ(c2=O)Oc3cc(cc(c3)C)C
InChi [?]:
InChI=1/C20H18O5/c1-4-19(21)25-14-5-6-16-17(10-14)23-11-18(20(16)22)24-15-8-12(2)7-13(3)9-15/h5-11H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,25,2,7,8,21,23,19,11,13,22,20,6,18,9,10,14,3,15,4,16,12,17,5/E:(2,3)(8,9)(12,13)/rA:25nCCCOOCCCCCCOCCCOOCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s10;s12;d13;s9s14;d15;s14;s17;s18;d19;s20;d21;d18s22;s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18O5 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1052 |
Area: | 551.586 |
Solvation: | -3.6844 |
Coulombic: | -42.5244 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 338.354 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.4 |
LogP (Chemaxon): | 4.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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