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Chemical ID: 5285228
Chemical ID:
5285228
Name [?]:
tert-butyl 2-[3-oxo-2-[(4-phenylphenyl)methylene]benzofuran-6-yl]oxyacetate
SMILES [?]:
CC(C)(C)OC(=O)COc1ccc2c(c1)OC(=Cc3ccc(cc3)c4ccccc4)C2=O
InChi [?]:
InChI=1/C27H24O5/c1-27(2,3)32-25(28)17-30-21-13-14-22-23(16-21)31-24(26(22)29)15-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-16H,17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,28,27,29,26,30,20,24,21,23,11,12,18,15,8,19,25,22,10,13,14,17,6,31,2,7,32,9,16,5/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/rA:32nCCCCOCOCOCCCCCCOCCCCCCCCCCCCCCCO/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s25;d26;s27;d28;d25s29;s13s17;d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H24O5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3922 |
Area: | 684.388 |
Solvation: | -4.7175 |
Coulombic: | -46.8232 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 428.476 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.49 |
LogP (Chemaxon): | 5.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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