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Chemical ID: 4576153
Chemical ID:
4576153
Name [?]:
methyl 2-[3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]benzofuran-6-yl]oxyacetate
SMILES [?]:
COc1cc(cc(c1OC)OC)C=C2C(=O)c3ccc(cc3O2)OCC(=O)OC
InChi [?]:
InChI=1/C21H20O8/c1-24-17-8-12(9-18(25-2)21(17)27-4)7-16-20(23)14-6-5-13(10-15(14)29-16)28-11-19(22)26-3/h5-10H,11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,12,29,10,19,18,13,4,6,21,25,5,20,17,22,14,3,7,26,15,8,27,16,2,11,28,9,24,23/E:(1,2)(8,9)(17,18)(24,25)/rA:29nCOCCCCCCOCOCCCCOCCCCCCOOCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s14s22;s20;s24;s25;d26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20O8 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.15765 |
Area: | 614.584 |
Solvation: | -9.20694 |
Coulombic: | -64.1395 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 400.379 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 2.59 |
LogP (Chemaxon): | 1.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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