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Chemical ID: 4572940
Chemical ID:
4572940
Name [?]:
2-[(3,4-dimethoxyphenyl)methylene]-6-phenacyloxy-benzofuran-3-one
SMILES [?]:
COc1ccc(cc1OC)C=C2C(=O)c3ccc(cc3O2)OCC(=O)c4ccccc4
InChi [?]:
InChI=1/C25H20O6/c1-28-21-11-8-16(12-23(21)29-2)13-24-25(27)19-10-9-18(14-22(19)31-24)30-15-20(26)17-6-4-3-5-7-17/h3-14H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,29,28,30,27,31,5,17,16,4,7,11,19,23,6,26,18,15,24,3,20,8,12,13,25,14,2,9,22,21/E:(4,5)(6,7)/rA:31nCOCCCCCCOCCCCOCCCCCCOOCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;s18;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20O6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.49531 |
Area: | 650.461 |
Solvation: | -8.7662 |
Coulombic: | -47.0586 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 416.423 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.43 |
LogP (Chemaxon): | 3.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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