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Chemical ID: 4574825
Chemical ID:
4574825
Name [?]:
[2-[(4-ethylphenyl)methylene]-3-oxo-benzofuran-6-yl] 3-methoxybenzoate
SMILES [?]:
CCc1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OC(=O)c4cccc(c4)OC
InChi [?]:
InChI=1/C25H20O5/c1-3-16-7-9-17(10-8-16)13-23-24(26)21-12-11-20(15-22(21)30-23)29-25(27)18-5-4-6-19(14-18)28-2/h4-15H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,2,25,24,26,4,8,5,7,15,14,9,28,17,3,6,23,27,16,13,18,10,11,21,12,22,29,20,19/E:(7,8)(9,10)/rA:30nCCCCCCCCCCCOCCCCCCOOCOCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s10s18;s16;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7109 |
Area: | 635.334 |
Solvation: | -4.17249 |
Coulombic: | -46.0637 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 400.423 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.95 |
LogP (Chemaxon): | 5.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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