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Chemical ID: 4575486
Chemical ID:
4575486
Name [?]:
[2-[(3-methoxyphenyl)methylene]-3-oxo-benzofuran-6-yl] benzoate
SMILES [?]:
COc1cccc(c1)C=C2C(=O)c3ccc(cc3O2)OC(=O)c4ccccc4
InChi [?]:
InChI=1/C23H16O5/c1-26-17-9-5-6-15(12-17)13-21-22(24)19-11-10-18(14-20(19)28-21)27-23(25)16-7-3-2-4-8-16/h2-14H,1H3
InChi Info:
AuxInfo=1/0/N:1,26,25,27,5,6,24,28,4,15,14,8,9,17,7,23,3,16,13,18,10,11,21,12,22,2,20,19/E:(3,4)(7,8)/rA:28nCOCCCCCCCCCOCCCCCCOOCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s10s18;s16;s20;d21;s21;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H16O5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7126 |
Area: | 588.48 |
Solvation: | -3.99942 |
Coulombic: | -46.4147 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 372.37 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.05 |
LogP (Chemaxon): | 4.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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