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Chemical ID: 6887468
Chemical ID:
6887468
Name [?]:
[3-(4-ethylphenoxy)-4-oxo-chromen-7-yl] 2,2-dimethylpropanoate
SMILES [?]:
CCc1ccc(cc1)Oc2coc3cc(ccc3c2=O)OC(=O)C(C)(C)C
InChi [?]:
InChI=1/C22H22O5/c1-5-14-6-8-15(9-7-14)26-19-13-25-18-12-16(10-11-17(18)20(19)23)27-21(24)22(2,3)4/h6-13H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,25,26,27,2,4,8,5,7,16,17,14,11,3,6,15,18,13,10,19,22,24,20,23,12,9,21/E:(2,3,4)(6,7)(8,9)/rA:27nCCCCCCCCOCCOCCCCCCCOOCOCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s12;s13;d14;s15;d16;d13s17;s10s18;d19;s15;s21;d22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22O5 |
All Atoms: | 49 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2198 |
Area: | 590.841 |
Solvation: | -3.55124 |
Coulombic: | -44.4322 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 366.407 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.92 |
LogP (Chemaxon): | 5.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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