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Chemical ID: 4574472
Chemical ID:
4574472
Name [?]:
[3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]benzofuran-6-yl] acetate
SMILES [?]:
CC(=O)Oc1ccc2c(c1)OC(=Cc3cc(c(c(c3)OC)OC)OC)C2=O
InChi [?]:
InChI=1/C20H18O7/c1-11(21)26-13-5-6-14-15(10-13)27-16(19(14)22)7-12-8-17(23-2)20(25-4)18(9-12)24-3/h5-10H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,21,25,23,6,7,13,19,15,10,2,14,5,8,9,12,18,16,26,17,3,27,20,24,22,4,11/E:(2,3)(8,9)(17,18)(23,24)/rA:27nCCOOCCCCCCOCCCCCCCCOCOCOCCO/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17;s22;s16;s24;s8s12;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18O7 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.96538 |
Area: | 571.019 |
Solvation: | -7.31009 |
Coulombic: | -55.771 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 370.353 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.76 |
LogP (Chemaxon): | 2.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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