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Chemical ID: 4573431
Chemical ID:
4573431
Name [?]:
allyl 2-[2-[(2,3-dimethoxyphenyl)methylene]-3-oxo-benzofuran-6-yl]oxyacetate
SMILES [?]:
COc1cccc(c1OC)C=C2C(=O)c3ccc(cc3O2)OCC(=O)OCC=C
InChi [?]:
InChI=1/C22H20O7/c1-4-10-27-20(23)13-28-15-8-9-16-18(12-15)29-19(21(16)24)11-14-6-5-7-17(25-2)22(14)26-3/h4-9,11-12H,1,10,13H2,2-3H3
InChi Info:
AuxInfo=1/0/N:29,1,10,28,5,6,4,17,16,27,11,19,23,7,18,15,3,20,12,24,13,8,25,14,2,9,26,22,21/rA:29nCOCCCCCCOCCCCOCCCCCCOOCCOOCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;s18;s22;s23;d24;s24;s26;s27;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20O7 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.49152 |
Area: | 631.643 |
Solvation: | -7.29954 |
Coulombic: | -60.0422 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 396.39 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.43 |
LogP (Chemaxon): | 2.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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