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Chemical ID: 4154499
Chemical ID:
4154499
Name [?]:
isobutyl 2-[3-(4-ethylphenoxy)-4-oxo-chromen-7-yl]oxyacetate
SMILES [?]:
CCc1ccc(cc1)Oc2coc3cc(ccc3c2=O)OCC(=O)OCC(C)C
InChi [?]:
InChI=1/C23H24O6/c1-4-16-5-7-17(8-6-16)29-21-13-27-20-11-18(9-10-19(20)23(21)25)26-14-22(24)28-12-15(2)3/h5-11,13,15H,4,12,14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,29,2,4,8,5,7,16,17,14,26,11,22,27,3,6,15,18,13,10,23,19,24,20,21,12,25,9/E:(2,3)(5,6)(7,8)/rA:29nCCCCCCCCOCCOCCCCCCCOOCCOOCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s12;s13;d14;s15;d16;d13s17;s10s18;d19;s15;s21;s22;d23;s23;s25;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24O6 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.901 |
Area: | 651.093 |
Solvation: | -5.37636 |
Coulombic: | -52.1737 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 396.433 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.08 |
LogP (Chemaxon): | 5.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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