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Chemical ID: 4405398
Chemical ID:
4405398
Name [?]:
2-methoxyethyl 6-bromo-5-[(3-methoxyphenyl)methoxy]-2-methyl-benzofuran-3-carboxylate
SMILES [?]:
Cc1c(c2cc(c(cc2o1)Br)OCc3cccc(c3)OC)C(=O)OCCOC
InChi [?]:
InChI=1/C21H21BrO6/c1-13-20(21(23)26-8-7-24-2)16-10-19(17(22)11-18(16)28-13)27-12-14-5-4-6-15(9-14)25-3/h4-6,9-11H,7-8,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,21,16,15,17,26,25,19,5,8,13,2,14,18,4,7,9,6,3,22,11,23,27,20,24,12,10/rA:28nCCCCCCCCCOBrOCCCCCCCOCCOOCCOC/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s2s9;s7;s6;s12;s13;s14;d15;s16;d17;d14s18;s18;s20;s3;d22;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21BrO6 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.18268 |
Area: | 651.044 |
Solvation: | -7.09341 |
Coulombic: | -48.4802 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 449.292 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.3 |
LogP (Chemaxon): | 4.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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