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Chemical ID: 4573248
Chemical ID:
4573248
Name [?]:
isopropyl 2-[2-(2-furylmethylene)-3-oxo-benzofuran-6-yl]oxyacetate
SMILES [?]:
CC(C)OC(=O)COc1ccc2c(c1)OC(=Cc3ccco3)C2=O
InChi [?]:
InChI=1/C18H16O6/c1-11(2)23-17(19)10-22-13-5-6-14-15(8-13)24-16(18(14)20)9-12-4-3-7-21-12/h3-9,11H,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,20,19,10,11,21,14,17,7,2,18,9,12,13,16,5,23,6,24,22,8,4,15/E:(1,2)/rA:24nCCCOCOCOCCCCCCOCCCCCCOCO/rB:s1;s2;s2;s4;d5;s5;s7;s8;s9;d10;s11;d12;d9s13;s13;s15;w16;s17;d18;s19;d20;s18s21;s12s16;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16O6 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.6328 |
Area: | 547.855 |
Solvation: | -6.06358 |
Coulombic: | -48.4867 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 328.316 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.83 |
LogP (Chemaxon): | 2.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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