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Chemical ID: 5274527
Chemical ID:
5274527
Name [?]:
6-[2-(4-methoxyphenyl)-2-oxo-ethoxy]-2-[(4-tert-butylphenyl)methylene]benzofuran-3-one
SMILES [?]:
CC(C)(C)c1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OCC(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C28H26O5/c1-28(2,3)20-9-5-18(6-10-20)15-26-27(30)23-14-13-22(16-25(23)33-26)32-17-24(29)19-7-11-21(31-4)12-8-19/h5-16H,17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,33,7,9,27,31,6,10,28,30,17,16,11,19,23,8,26,5,29,18,15,24,20,12,13,2,25,14,32,22,21/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/rA:33nCCCCCCCCCCCCCOCCCCCCOOCCOCCCCCCOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;s18;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H26O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6573 |
Area: | 692.696 |
Solvation: | -6.66012 |
Coulombic: | -41.2955 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 442.503 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.6 |
LogP (Chemaxon): | 5.52 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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