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Chemical ID: 7048015
Chemical ID:
7048015
Name [?]:
[2-[(4-ethoxyphenyl)methylene]-3-oxo-benzofuran-6-yl] 3-phenylprop-2-enoate
SMILES [?]:
CCOc1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OC(=O)C=Cc4ccccc4
InChi [?]:
InChI=1/C26H20O5/c1-2-29-20-11-8-19(9-12-20)16-24-26(28)22-14-13-21(17-23(22)31-24)30-25(27)15-10-18-6-4-3-5-7-18/h3-17H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,29,28,30,27,31,6,8,25,5,9,16,15,24,10,18,26,7,4,17,14,19,11,22,12,23,13,3,21,20/E:(4,5)(6,7)(8,9)(11,12)/rA:31nCCOCCCCCCCCCOCCCCCCOOCOCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s11s19;s17;s21;d22;s22;w24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H20O5 |
All Atoms: | 51 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6214 |
Area: | 672.543 |
Solvation: | -4.19217 |
Coulombic: | -46.6103 |
Bond Count [?]
All: | 34 |
Single: | 21 |
Double: | 13 |
Rotors: | 7 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 412.434 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.74 |
LogP (Chemaxon): | 5.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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