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Chemical ID: 5283115
Chemical ID:
5283115
Name [?]:
6-methoxy-2-[(4-tert-butylphenyl)methylene]benzofuran-3-one
SMILES [?]:
CC(C)(C)c1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OC
InChi [?]:
InChI=1/C20H20O3/c1-20(2,3)14-7-5-13(6-8-14)11-18-19(21)16-10-9-15(22-4)12-17(16)23-18/h5-12H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,23,7,9,6,10,17,16,11,19,8,5,18,15,20,12,13,2,14,22,21/E:(1,2,3)(5,6)(7,8)/rA:23nCCCCCCCCCCCCCOCCCCCCOOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;s18;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.5072 |
Area: | 510.023 |
Solvation: | -3.24338 |
Coulombic: | -26.6248 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 308.371 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.36 |
LogP (Chemaxon): | 4.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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