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Chemical ID: 7048461
Chemical ID:
7048461
Name [?]:
2-[(2-ethoxyphenyl)methylene]-6-phenacyloxy-benzofuran-3-one
SMILES [?]:
CCOc1ccccc1C=C2C(=O)c3ccc(cc3O2)OCC(=O)c4ccccc4
InChi [?]:
InChI=1/C25H20O5/c1-2-28-22-11-7-6-10-18(22)14-24-25(27)20-13-12-19(15-23(20)30-24)29-16-21(26)17-8-4-3-5-9-17/h3-15H,2,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,28,27,29,7,6,26,30,8,5,16,15,10,18,22,25,9,17,14,23,4,19,11,12,24,13,3,21,20/E:(4,5)(8,9)/rA:30nCCOCCCCCCCCCOCCCCCCOOCCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s11s19;s17;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20O5 |
All Atoms: | 50 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.047 |
Area: | 648.262 |
Solvation: | -6.15958 |
Coulombic: | -41.9015 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 400.423 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.21 |
LogP (Chemaxon): | 4.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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