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Chemical ID: 7047985
Chemical ID:
7047985
Name [?]:
[2-[(4-ethoxyphenyl)methylene]-3-oxo-benzofuran-6-yl] 4-tert-butylbenzoate
SMILES [?]:
CCOc1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OC(=O)c4ccc(cc4)C(C)(C)C
InChi [?]:
InChI=1/C28H26O5/c1-5-31-21-12-6-18(7-13-21)16-25-26(29)23-15-14-22(17-24(23)33-25)32-27(30)19-8-10-20(11-9-19)28(2,3)4/h6-17H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,31,32,33,2,6,8,25,29,26,28,5,9,16,15,10,18,7,24,27,4,17,14,19,11,12,22,30,13,23,3,21,20/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/rA:33nCCOCCCCCCCCCOCCCCCCOOCOCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s11s19;s17;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H26O5 |
All Atoms: | 59 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.9144 |
Area: | 708.602 |
Solvation: | -3.80063 |
Coulombic: | -47.5131 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 442.503 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 7.29 |
LogP (Chemaxon): | 6.28 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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