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Chemical ID: 4571958
Chemical ID:
4571958
Name [?]:
methyl 4-[[2-[(2-methoxyphenyl)methylene]-3-oxo-benzofuran-6-yl]oxymethyl]benzoate
SMILES [?]:
COc1ccccc1C=C2C(=O)c3ccc(cc3O2)OCc4ccc(cc4)C(=O)OC
InChi [?]:
InChI=1/C25H20O6/c1-28-21-6-4-3-5-18(21)13-23-24(26)20-12-11-19(14-22(20)31-23)30-15-16-7-9-17(10-8-16)25(27)29-2/h3-14H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,6,5,7,4,23,27,24,26,15,14,9,17,21,22,25,8,16,13,3,18,10,11,28,12,29,2,30,20,19/E:(7,8)(9,10)/rA:31nCOCCCCCCCCCOCCCCCCOOCCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s10s18;s16;s20;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20O6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7704 |
Area: | 655.061 |
Solvation: | -5.60616 |
Coulombic: | -53.6598 |
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: | 5.11 |
LogP (Chemaxon): | 4.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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