Chemical ID: 7047985

CCOc1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OC(=O)c4ccc(cc4)C(C)(C)C
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

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Experimental Annotations

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Descriptor Annotations

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