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Chemical ID: 7047816
Chemical ID:
7047816
Name [?]:
[3-oxo-2-(p-tolylmethylene)benzofuran-6-yl] furan-2-carboxylate
SMILES [?]:
Cc1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OC(=O)c4ccco4
InChi [?]:
InChI=1/C21H14O5/c1-13-4-6-14(7-5-13)11-19-20(22)16-9-8-15(12-18(16)26-19)25-21(23)17-3-2-10-24-17/h2-12H,1H3
InChi Info:
AuxInfo=1/0/N:1,24,23,3,7,4,6,14,13,25,8,16,2,5,15,12,22,17,9,10,20,11,21,26,19,18/E:(4,5)(6,7)/rA:26nCCCCCCCCCCOCCCCCCOOCOCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;d10;s10;s12;d13;s14;d15;d12s16;s9s17;s15;s19;d20;s20;d22;s23;d24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14O5 |
All Atoms: | 40 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3431 |
Area: | 556.405 |
Solvation: | -3.56699 |
Coulombic: | -46.4309 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 346.333 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.27 |
LogP (Chemaxon): | 3.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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