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Chemical ID: 4572519
Chemical ID:
4572519
Name [?]:
ethyl 2-[2-[(2,3-dimethoxyphenyl)methylene]-3-oxo-benzofuran-6-yl]oxyacetate
SMILES [?]:
CCOC(=O)COc1ccc2c(c1)OC(=Cc3cccc(c3OC)OC)C2=O
InChi [?]:
InChI=1/C21H20O7/c1-4-26-19(22)12-27-14-8-9-15-17(11-14)28-18(20(15)23)10-13-6-5-7-16(24-2)21(13)25-3/h5-11H,4,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,24,2,19,18,20,9,10,16,13,6,17,8,11,21,12,15,4,27,22,5,28,25,23,3,7,14/rA:28nCCOCOCOCCCCCCOCCCCCCCCOCOCCO/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s22;s23;s21;s25;s11s15;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20O7 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.34029 |
Area: | 622.859 |
Solvation: | -7.23117 |
Coulombic: | -58.5248 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 384.379 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.23 |
LogP (Chemaxon): | 2.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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