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Chemical ID: 4555776
Chemical ID:
4555776
Name [?]:
ethyl 2-(3-benzofuran-2-yl-2-methyl-4-oxo-chromen-7-yl)oxyacetate
SMILES [?]:
CCOC(=O)COc1ccc2c(c1)oc(c(c2=O)c3cc4ccccc4o3)C
InChi [?]:
InChI=1/C22H18O6/c1-3-25-20(23)12-26-15-8-9-16-18(11-15)27-13(2)21(22(16)24)19-10-14-6-4-5-7-17(14)28-19/h4-11H,3,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,2,23,24,22,25,9,10,20,13,6,15,21,8,11,26,12,19,4,16,17,5,18,3,7,14,27/rA:28nCCOCOCOCCCCCCOCCCOCCCCCCCCOC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s12;s14;d15;s11s16;d17;s16;d19;s20;s21;d22;s23;d24;d21s25;s19s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18O6 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.78773 |
Area: | 603.573 |
Solvation: | -5.30158 |
Coulombic: | -50.1076 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 378.375 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.87 |
LogP (Chemaxon): | 3.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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