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Chemical ID: 7047840
Chemical ID:
7047840
Name [?]:
[2-[(4-ethoxyphenyl)methylene]-3-oxo-benzofuran-6-yl] thiophene-2-carboxylate
SMILES [?]:
CCOc1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OC(=O)c4cccs4
InChi [?]:
InChI=1/C22H16O5S/c1-2-25-15-7-5-14(6-8-15)12-19-21(23)17-10-9-16(13-18(17)27-19)26-22(24)20-4-3-11-28-20/h3-13H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,26,25,6,8,5,9,16,15,27,10,18,7,4,17,14,19,11,24,12,22,13,23,3,21,20,28/E:(5,6)(7,8)/rA:28nCCOCCCCCCCCCOCCCCCCOOCOCCCCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s11s19;s17;s21;d22;s22;d24;s25;d26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16O5S |
All Atoms: | 44 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5402 |
Area: | 618.139 |
Solvation: | -3.91332 |
Coulombic: | -46.2372 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 392.425 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.5 |
LogP (Chemaxon): | 4.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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