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Chemical ID: 6856630
Chemical ID:
6856630
Name [?]:
ethyl 2-[2-(4-methoxyphenyl)-7-methyl-4-oxo-chromen-3-yl]oxyacetate
SMILES [?]:
CCOC(=O)COc1c(=O)c2ccc(cc2oc1c3ccc(cc3)OC)C
InChi [?]:
InChI=1/C21H20O6/c1-4-25-18(22)12-26-21-19(23)16-10-5-13(2)11-17(16)27-20(21)14-6-8-15(24-3)9-7-14/h5-11H,4,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,26,2,13,20,24,21,23,12,15,6,14,19,22,11,16,4,9,18,8,5,10,25,3,7,17/E:(6,7)(8,9)/rA:27nCCOCOCOCCOCCCCCCOCCCCCCCOCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;d8s17;s18;s19;d20;s21;d22;d19s23;s22;s25;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20O6 |
All Atoms: | 47 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.31884 |
Area: | 588.168 |
Solvation: | -5.38537 |
Coulombic: | -52.6205 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 368.38 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.35 |
LogP (Chemaxon): | 3.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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