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Chemical ID: 4575499
Chemical ID:
4575499
Name [?]:
[2-[(2,5-dimethoxyphenyl)methylene]-3-oxo-benzofuran-6-yl] 4-tert-butylbenzoate
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)Oc2ccc3c(c2)OC(=Cc4cc(ccc4OC)OC)C3=O
InChi [?]:
InChI=1/C28H26O6/c1-28(2,3)19-8-6-17(7-9-19)27(30)33-21-10-12-22-24(16-21)34-25(26(22)29)15-18-14-20(31-4)11-13-23(18)32-5/h6-16H,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,32,30,7,9,6,10,15,26,16,27,24,22,19,8,23,5,25,14,17,28,18,21,33,11,2,34,12,31,29,13,20/E:(1,2,3)(6,7)(8,9)/rA:34nCCCCCCCCCCCOOCCCCCCOCCCCCCCCOCOCCO/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;w21;s22;s23;d24;s25;d26;d23s27;s28;s29;s25;s31;s17s21;d33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H26O6 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7251 |
Area: | 716.003 |
Solvation: | -5.17497 |
Coulombic: | -53.5174 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 458.502 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 6.78 |
LogP (Chemaxon): | 5.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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