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Chemical ID: 4572579
Chemical ID:
4572579
Name [?]:
methyl 2-[2-[(2,4-dimethoxyphenyl)methylene]-3-oxo-benzofuran-6-yl]oxyacetate
SMILES [?]:
COc1ccc(c(c1)OC)C=C2C(=O)c3ccc(cc3O2)OCC(=O)OC
InChi [?]:
InChI=1/C20H18O7/c1-23-13-5-4-12(16(9-13)24-2)8-18-20(22)15-7-6-14(10-17(15)27-18)26-11-19(21)25-3/h4-10H,11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,10,27,5,4,17,16,11,8,19,23,6,3,18,15,7,20,12,24,13,25,14,2,9,26,22,21/rA:27nCOCCCCCCOCCCCOCCCCCCOOCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;s18;s22;s23;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18O7 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.73065 |
Area: | 586.602 |
Solvation: | -6.9344 |
Coulombic: | -57.4254 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 370.353 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.08 |
LogP (Chemaxon): | 2.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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