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Chemical ID: 7339460
Chemical ID:
7339460
Name [?]:
6-acetonyloxy-2-[(2,4-dimethoxyphenyl)methylene]benzofuran-3-one
SMILES [?]:
CC(=O)COc1ccc2c(c1)OC(=Cc3ccc(cc3OC)OC)C2=O
InChi [?]:
InChI=1/C20H18O6/c1-12(21)11-25-15-6-7-16-18(10-15)26-19(20(16)22)8-13-4-5-14(23-2)9-17(13)24-3/h4-10H,11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,22,16,17,7,8,14,19,11,4,2,15,18,6,9,20,10,13,25,3,26,23,21,5,12/rA:26nCCOCOCCCCCCOCCCCCCCCOCOCCO/rB:s1;d2;s2;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s20;s21;s18;s23;s9s13;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18O6 |
All Atoms: | 44 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.97516 |
Area: | 579.834 |
Solvation: | -7.52068 |
Coulombic: | -44.6454 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 354.353 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.02 |
LogP (Chemaxon): | 2.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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